REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xu5_1_C DATA FIRST_RESID 2 DATA SEQUENCE SMLGERRRGL TDPEMAAVIL KALPEAPLDG NNKMGYFVTP RWKRLTEYEA DATA SEQUENCE LTVYAQPNAD WIAGGLDWGD WTQKFHGGRP SWGNETTELR TVDWFKHRDP DATA SEQUENCE LRRWHAPYVK DKAEEWRYTD RFLQGYSADG QIRAMNPTWR DEFINRYWGA DATA SEQUENCE FLFNEYGLFN AHSQGAREAL SDVTRVSLAF WGFDKIDIAQ MIQLERGFLA DATA SEQUENCE KIVPGFDEST AVPKAEWTNG EVYKSARLAV EGLWQEVFDW NESAFSVHAV DATA SEQUENCE YDALFGQFVR REFFQRLAPR FGDNLTPFFI NQAQTYFQIA KQGVQDLYYN DATA SEQUENCE CLGDDPEFSD YNRTVMRNWT GKWLEPTIAA LRDFMGLFAK LPAGTTDKEE DATA SEQUENCE ITASLYRVVD DWIEDYASRI DFKADRDQIV KAVLAGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.004 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 M N 0.139 119.741 119.600 0.004 0.000 2.255 3 M HA -0.042 4.438 4.480 -0.000 0.000 0.260 3 M C 1.185 177.488 176.300 0.005 0.000 1.069 3 M CA 2.016 57.319 55.300 0.004 0.000 1.089 3 M CB -1.101 31.502 32.600 0.004 0.000 1.269 3 M HN 0.477 nan 8.290 nan 0.000 0.434 4 L N 0.513 121.739 121.223 0.005 0.000 2.529 4 L HA 0.412 4.752 4.340 -0.000 0.000 0.223 4 L C 1.191 178.064 176.870 0.005 0.000 1.113 4 L CA 1.128 55.971 54.840 0.005 0.000 0.861 4 L CB -0.680 41.382 42.059 0.005 0.000 1.012 4 L HN 0.826 nan 8.230 nan 0.000 0.461 5 G N -0.779 108.024 108.800 0.005 0.000 2.795 5 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.664 5 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.664 5 G C 0.435 175.338 174.900 0.005 0.000 1.381 5 G CA 0.216 45.319 45.100 0.005 0.000 0.853 5 G HN 0.230 nan 8.290 nan 0.000 0.545 6 E N -0.227 119.976 120.200 0.005 0.000 2.307 6 E HA 0.246 4.596 4.350 -0.000 0.000 0.195 6 E C 1.570 178.173 176.600 0.005 0.000 0.975 6 E CA 1.257 57.660 56.400 0.004 0.000 0.878 6 E CB 0.078 29.781 29.700 0.004 0.000 0.845 6 E HN 0.871 nan 8.360 nan 0.000 0.488 7 R N 1.227 121.730 120.500 0.005 0.000 2.296 7 R HA 0.239 4.579 4.340 -0.000 0.000 0.323 7 R C -0.538 175.765 176.300 0.006 0.000 1.067 7 R CA -0.333 55.770 56.100 0.005 0.000 0.946 7 R CB 0.162 30.466 30.300 0.006 0.000 0.991 7 R HN 0.177 nan 8.270 nan 0.000 0.448 8 R N 3.931 124.435 120.500 0.005 0.000 2.308 8 R HA 0.242 4.581 4.340 -0.000 0.000 0.305 8 R C -0.251 176.053 176.300 0.006 0.000 1.053 8 R CA -0.341 55.763 56.100 0.005 0.000 0.957 8 R CB 1.237 31.540 30.300 0.005 0.000 1.022 8 R HN 0.470 nan 8.270 nan 0.000 0.461 9 R N 1.016 121.520 120.500 0.006 0.000 2.393 9 R HA 0.177 4.517 4.340 -0.000 0.000 0.310 9 R C 1.181 177.485 176.300 0.007 0.000 0.968 9 R CA -0.388 55.716 56.100 0.007 0.000 0.867 9 R CB 1.640 31.944 30.300 0.008 0.000 1.124 9 R HN 0.877 nan 8.270 nan 0.000 0.450 10 G N 2.284 111.088 108.800 0.007 0.000 2.462 10 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 10 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 10 G C 1.072 175.976 174.900 0.007 0.000 1.121 10 G CA 0.505 45.608 45.100 0.006 0.000 0.758 10 G HN 0.434 nan 8.290 nan 0.000 0.559 11 L N 1.247 122.474 121.223 0.008 0.000 2.179 11 L HA 0.120 4.460 4.340 -0.000 0.000 0.208 11 L C 2.736 179.611 176.870 0.007 0.000 1.096 11 L CA 2.452 57.297 54.840 0.008 0.000 0.779 11 L CB -0.153 41.912 42.059 0.009 0.000 0.922 11 L HN 0.314 nan 8.230 nan 0.000 0.443 12 T N -5.473 109.085 114.554 0.007 0.000 2.959 12 T HA 0.080 4.429 4.350 -0.000 0.000 0.254 12 T C 0.773 175.476 174.700 0.006 0.000 1.003 12 T CA -0.232 61.872 62.100 0.007 0.000 0.950 12 T CB -0.359 68.513 68.868 0.007 0.000 1.090 12 T HN 0.268 nan 8.240 nan 0.000 0.503 13 D N 3.109 123.513 120.400 0.006 0.000 2.339 13 D HA 0.148 4.788 4.640 -0.000 0.000 0.256 13 D C -1.595 174.708 176.300 0.005 0.000 1.214 13 D CA -1.762 52.241 54.000 0.005 0.000 0.877 13 D CB 1.800 42.603 40.800 0.005 0.000 1.111 13 D HN -0.009 nan 8.370 nan 0.000 0.478 14 P HA -0.214 nan 4.420 nan 0.000 0.217 14 P C 1.134 178.436 177.300 0.004 0.000 1.162 14 P CA 1.269 64.371 63.100 0.004 0.000 0.901 14 P CB 0.244 31.946 31.700 0.004 0.000 0.793 15 E N -1.005 119.197 120.200 0.004 0.000 2.051 15 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 15 E C 1.912 178.514 176.600 0.004 0.000 0.991 15 E CA 1.364 57.766 56.400 0.004 0.000 0.799 15 E CB -0.435 29.267 29.700 0.003 0.000 0.748 15 E HN 0.119 nan 8.360 nan 0.000 0.449 16 M N 0.267 119.870 119.600 0.004 0.000 2.132 16 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 16 M C 2.430 178.733 176.300 0.005 0.000 1.065 16 M CA 1.491 56.794 55.300 0.004 0.000 1.122 16 M CB -0.103 32.500 32.600 0.005 0.000 1.365 16 M HN 0.206 nan 8.290 nan 0.000 0.411 17 A N 0.449 123.272 122.820 0.005 0.000 1.902 17 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 17 A C 2.374 179.961 177.584 0.004 0.000 1.181 17 A CA 1.895 53.935 52.037 0.005 0.000 0.623 17 A CB -0.960 18.043 19.000 0.005 0.000 0.818 17 A HN 0.493 nan 8.150 nan 0.000 0.443 18 A N -0.643 122.179 122.820 0.004 0.000 1.972 18 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 18 A C 2.196 179.782 177.584 0.003 0.000 1.169 18 A CA 1.686 53.725 52.037 0.004 0.000 0.635 18 A CB -0.762 18.239 19.000 0.003 0.000 0.810 18 A HN 0.365 nan 8.150 nan 0.000 0.446 19 V N 0.541 120.457 119.914 0.004 0.000 2.358 19 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 19 V C 2.437 178.533 176.094 0.004 0.000 1.047 19 V CA 1.640 63.942 62.300 0.003 0.000 1.035 19 V CB -0.606 31.219 31.823 0.003 0.000 0.658 19 V HN 0.503 nan 8.190 nan 0.000 0.452 20 I N -0.181 120.391 120.570 0.004 0.000 2.142 20 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 20 I C 2.430 178.549 176.117 0.004 0.000 1.078 20 I CA 1.784 63.087 61.300 0.004 0.000 1.343 20 I CB -1.218 36.785 38.000 0.005 0.000 1.046 20 I HN 0.264 nan 8.210 nan 0.000 0.405 21 L N 0.445 121.671 121.223 0.004 0.000 2.042 21 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 21 L C 2.590 179.462 176.870 0.003 0.000 1.076 21 L CA 1.549 56.391 54.840 0.004 0.000 0.749 21 L CB -0.657 41.404 42.059 0.004 0.000 0.893 21 L HN 0.269 nan 8.230 nan 0.000 0.432 22 K N 0.227 120.629 120.400 0.003 0.000 2.211 22 K HA -0.127 4.193 4.320 -0.000 0.000 0.203 22 K C 1.886 178.488 176.600 0.002 0.000 1.050 22 K CA 1.100 57.388 56.287 0.003 0.000 0.945 22 K CB 0.033 32.534 32.500 0.002 0.000 0.732 22 K HN 0.300 nan 8.250 nan 0.000 0.451 23 A N 0.702 123.524 122.820 0.003 0.000 2.178 23 A HA 0.170 4.489 4.320 -0.000 0.000 0.211 23 A C 0.674 178.259 177.584 0.002 0.000 1.157 23 A CA -0.106 51.932 52.037 0.002 0.000 0.780 23 A CB -0.090 18.912 19.000 0.003 0.000 0.828 23 A HN 0.175 nan 8.150 nan 0.000 0.476 24 L N 1.701 122.925 121.223 0.003 0.000 2.461 24 L HA 0.181 4.521 4.340 -0.000 0.000 0.272 24 L C -1.509 175.362 176.870 0.002 0.000 1.197 24 L CA -1.438 53.404 54.840 0.003 0.000 0.836 24 L CB 0.098 42.158 42.059 0.003 0.000 1.105 24 L HN 0.261 nan 8.230 nan 0.000 0.477 25 P HA 0.182 nan 4.420 nan 0.000 0.276 25 P C 0.220 177.521 177.300 0.000 0.000 1.261 25 P CA -0.264 62.837 63.100 0.000 0.000 0.800 25 P CB 0.695 32.395 31.700 -0.001 0.000 1.066 26 E N -0.070 120.129 120.200 -0.001 0.000 2.152 26 E HA 0.215 4.565 4.350 -0.000 0.000 0.192 26 E C 1.077 177.677 176.600 -0.001 0.000 0.983 26 E CA 1.264 57.663 56.400 -0.000 0.000 0.818 26 E CB -0.257 29.442 29.700 -0.001 0.000 0.758 26 E HN 0.884 nan 8.360 nan 0.000 0.467 27 A N -0.737 122.082 122.820 -0.002 0.000 2.609 27 A HA 0.630 4.950 4.320 -0.000 0.000 0.291 27 A C -2.876 174.706 177.584 -0.003 0.000 1.096 27 A CA -1.208 50.827 52.037 -0.002 0.000 0.684 27 A CB 0.737 19.735 19.000 -0.004 0.000 1.282 27 A HN 0.093 nan 8.150 nan 0.000 0.412 28 P HA 0.165 nan 4.420 nan 0.000 0.265 28 P C 0.388 177.683 177.300 -0.008 0.000 1.187 28 P CA 0.051 63.148 63.100 -0.005 0.000 0.766 28 P CB 0.321 32.018 31.700 -0.006 0.000 0.820 29 L N 0.937 122.155 121.223 -0.008 0.000 2.610 29 L HA 0.092 4.432 4.340 -0.000 0.000 0.232 29 L C 0.621 177.481 176.870 -0.017 0.000 1.149 29 L CA 0.948 55.782 54.840 -0.010 0.000 0.872 29 L CB -0.337 41.718 42.059 -0.007 0.000 0.992 29 L HN 0.441 nan 8.230 nan 0.000 0.447 30 D N -1.478 118.909 120.400 -0.021 0.000 2.878 30 D HA 0.153 4.792 4.640 -0.000 0.000 0.211 30 D C 0.424 176.702 176.300 -0.038 0.000 1.271 30 D CA -0.100 53.879 54.000 -0.035 0.000 0.845 30 D CB 1.938 42.713 40.800 -0.042 0.000 1.679 30 D HN -0.064 nan 8.370 nan 0.000 0.536 31 G N 2.183 110.955 108.800 -0.046 0.000 2.813 31 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.209 31 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.209 31 G C 0.810 175.676 174.900 -0.056 0.000 1.150 31 G CA -0.129 44.946 45.100 -0.041 0.000 0.785 31 G HN 0.363 nan 8.290 nan 0.000 0.535 32 N N 1.707 120.351 118.700 -0.093 0.000 2.605 32 N HA 0.008 4.748 4.740 -0.000 0.000 0.258 32 N C 0.824 176.284 175.510 -0.083 0.000 1.156 32 N CA -0.324 52.644 53.050 -0.138 0.000 1.008 32 N CB -0.680 37.628 38.487 -0.299 0.000 1.354 32 N HN 0.536 nan 8.380 nan 0.000 0.509 33 N N 0.132 118.812 118.700 -0.033 0.000 2.322 33 N HA 0.025 4.765 4.740 -0.000 0.000 0.216 33 N C -0.257 175.272 175.510 0.031 0.000 1.144 33 N CA -0.438 52.613 53.050 0.002 0.000 0.830 33 N CB 0.090 38.578 38.487 0.003 0.000 1.034 33 N HN 0.205 nan 8.380 nan 0.000 0.484 34 K N 1.504 121.936 120.400 0.052 0.000 2.347 34 K HA 0.220 4.539 4.320 -0.000 0.000 0.262 34 K C -0.144 176.571 176.600 0.192 0.000 1.052 34 K CA -0.736 55.610 56.287 0.099 0.000 0.946 34 K CB 0.786 33.345 32.500 0.099 0.000 1.220 34 K HN 0.278 nan 8.250 nan 0.000 0.450 35 M N 2.102 121.773 119.600 0.119 0.000 2.238 35 M HA 0.314 4.794 4.480 -0.000 0.000 0.350 35 M C 1.106 177.419 176.300 0.021 0.000 1.321 35 M CA 2.140 57.509 55.300 0.114 0.000 1.097 35 M CB -0.441 32.184 32.600 0.042 0.000 1.713 35 M HN 1.428 nan 8.290 nan 0.000 0.455 36 G N 5.548 114.314 108.800 -0.057 0.000 2.136 36 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.242 36 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.242 36 G C 0.085 174.672 174.900 -0.522 0.000 0.989 36 G CA 0.712 45.529 45.100 -0.470 0.000 0.682 36 G HN 1.025 nan 8.290 nan 0.000 0.522 37 Y N -0.260 119.964 120.300 -0.127 0.000 2.384 37 Y HA 0.084 4.634 4.550 -0.000 0.000 0.289 37 Y C 2.091 177.976 175.900 -0.025 0.000 1.152 37 Y CA 1.415 59.493 58.100 -0.037 0.000 1.258 37 Y CB -0.829 37.671 38.460 0.067 0.000 0.979 37 Y HN 0.609 nan 8.280 nan 0.000 0.549 38 F N -0.656 118.896 119.950 -0.664 0.000 2.797 38 F HA 0.417 4.943 4.527 -0.000 0.000 0.302 38 F C 0.076 175.785 175.800 -0.152 0.000 1.130 38 F CA -1.095 56.666 58.000 -0.399 0.000 1.387 38 F CB -0.915 37.720 39.000 -0.608 0.000 1.107 38 F HN -0.183 nan 8.300 nan 0.000 0.577 39 V N 1.789 121.341 119.914 -0.603 0.000 2.488 39 V HA 0.082 4.202 4.120 -0.000 0.000 0.277 39 V C 0.489 176.493 176.094 -0.150 0.000 1.046 39 V CA -0.419 61.684 62.300 -0.328 0.000 0.986 39 V CB 0.909 32.469 31.823 -0.438 0.000 0.989 39 V HN 0.251 nan 8.190 nan 0.000 0.475 40 T N 8.436 122.946 114.554 -0.072 0.000 2.751 40 T HA 0.200 4.550 4.350 -0.000 0.000 0.290 40 T C -2.186 172.453 174.700 -0.101 0.000 0.919 40 T CA -0.477 61.589 62.100 -0.056 0.000 1.136 40 T CB 0.411 69.262 68.868 -0.029 0.000 0.875 40 T HN 0.509 nan 8.240 nan 0.000 0.532 41 P HA 0.276 nan 4.420 nan 0.000 0.271 41 P C 0.643 177.842 177.300 -0.169 0.000 1.216 41 P CA -0.571 62.479 63.100 -0.083 0.000 0.771 41 P CB 0.825 32.524 31.700 -0.002 0.000 0.864 42 R N 3.203 123.493 120.500 -0.349 0.000 2.093 42 R HA 0.046 4.385 4.340 -0.000 0.000 0.224 42 R C 0.371 176.273 176.300 -0.662 0.000 1.101 42 R CA 1.357 57.044 56.100 -0.688 0.000 0.979 42 R CB -0.098 29.373 30.300 -1.382 0.000 0.877 42 R HN 0.511 nan 8.270 nan 0.000 0.441 43 W N -0.556 120.758 121.300 0.024 0.000 2.879 43 W HA 0.351 5.011 4.660 -0.000 0.000 0.491 43 W C 1.775 178.307 176.519 0.020 0.000 1.615 43 W CA -0.204 57.156 57.345 0.025 0.000 1.532 43 W CB -0.445 29.034 29.460 0.032 0.000 2.340 43 W HN 0.022 nan 8.180 nan 0.000 0.706 44 K N 0.779 121.352 120.400 0.288 0.000 1.987 44 K HA -0.056 4.264 4.320 -0.000 0.000 0.216 44 K C 1.317 177.995 176.600 0.130 0.000 1.051 44 K CA 2.358 58.739 56.287 0.157 0.000 0.942 44 K CB -1.196 31.380 32.500 0.126 0.000 0.722 44 K HN 0.493 nan 8.250 nan 0.000 0.444 45 R N -0.712 119.877 120.500 0.149 0.000 2.832 45 R HA 0.744 5.084 4.340 -0.000 0.000 0.271 45 R C -0.227 176.159 176.300 0.143 0.000 0.996 45 R CA -0.318 55.850 56.100 0.113 0.000 0.977 45 R CB 0.470 30.820 30.300 0.083 0.000 1.168 45 R HN 0.708 nan 8.270 nan 0.000 0.482 46 L N 1.685 122.964 121.223 0.093 0.000 2.490 46 L HA 0.343 4.682 4.340 -0.000 0.000 0.274 46 L C 0.842 177.774 176.870 0.104 0.000 1.201 46 L CA 0.793 55.682 54.840 0.081 0.000 0.869 46 L CB 1.036 43.101 42.059 0.011 0.000 1.123 46 L HN 0.993 nan 8.230 nan 0.000 0.484 47 T N 0.179 114.825 114.554 0.153 0.000 2.927 47 T HA 0.291 4.641 4.350 -0.000 0.000 0.281 47 T C 0.785 175.519 174.700 0.057 0.000 0.998 47 T CA -0.290 61.898 62.100 0.146 0.000 1.019 47 T CB 1.123 70.150 68.868 0.265 0.000 1.061 47 T HN 0.752 nan 8.240 nan 0.000 0.518 48 E N -0.109 120.113 120.200 0.037 0.000 2.110 48 E HA -0.192 4.157 4.350 -0.000 0.000 0.193 48 E C 1.565 178.032 176.600 -0.221 0.000 0.988 48 E CA 1.029 57.370 56.400 -0.097 0.000 0.804 48 E CB -0.278 29.392 29.700 -0.050 0.000 0.745 48 E HN 0.770 nan 8.360 nan 0.000 0.458 49 Y N 1.625 121.833 120.300 -0.153 0.000 2.081 49 Y HA -0.256 4.294 4.550 -0.000 0.000 0.280 49 Y C 1.773 177.610 175.900 -0.105 0.000 1.163 49 Y CA 2.314 60.352 58.100 -0.102 0.000 1.135 49 Y CB -0.351 38.203 38.460 0.157 0.000 0.970 49 Y HN 0.060 nan 8.280 nan 0.000 0.498 50 E N 0.175 120.196 120.200 -0.297 0.000 2.047 50 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 50 E C 2.436 178.820 176.600 -0.360 0.000 0.987 50 E CA 1.034 57.180 56.400 -0.423 0.000 0.799 50 E CB -0.400 29.202 29.700 -0.165 0.000 0.752 50 E HN 0.584 nan 8.360 nan 0.000 0.449 51 A N 1.214 123.876 122.820 -0.263 0.000 1.883 51 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 51 A C 2.152 179.575 177.584 -0.268 0.000 1.186 51 A CA 1.209 53.096 52.037 -0.250 0.000 0.624 51 A CB -0.692 18.199 19.000 -0.182 0.000 0.822 51 A HN 0.157 nan 8.150 nan 0.000 0.444 52 L N -0.885 120.137 121.223 -0.335 0.000 2.465 52 L HA -0.055 4.285 4.340 -0.000 0.000 0.224 52 L C 2.118 178.833 176.870 -0.259 0.000 1.145 52 L CA 1.267 55.909 54.840 -0.330 0.000 0.834 52 L CB -0.380 41.348 42.059 -0.553 0.000 0.944 52 L HN 0.389 nan 8.230 nan 0.000 0.451 53 T N -1.882 112.484 114.554 -0.312 0.000 3.114 53 T HA 0.122 4.471 4.350 -0.000 0.000 0.240 53 T C 0.739 175.286 174.700 -0.255 0.000 0.983 53 T CA -0.187 61.748 62.100 -0.275 0.000 1.151 53 T CB 0.279 68.914 68.868 -0.388 0.000 0.974 53 T HN -0.153 nan 8.240 nan 0.000 0.442 54 V N 3.366 123.067 119.914 -0.355 0.000 2.540 54 V HA 0.038 4.158 4.120 -0.000 0.000 0.297 54 V C 0.317 176.173 176.094 -0.397 0.000 1.024 54 V CA 0.404 62.437 62.300 -0.445 0.000 1.105 54 V CB -1.002 30.442 31.823 -0.632 0.000 0.938 54 V HN 0.666 nan 8.190 nan 0.000 0.482 55 Y N 1.220 121.364 120.300 -0.260 0.000 4.943 55 Y HA -0.293 4.257 4.550 -0.000 0.000 0.258 55 Y C 1.677 177.519 175.900 -0.096 0.000 0.930 55 Y CA 0.601 58.499 58.100 -0.336 0.000 1.902 55 Y CB -2.213 36.069 38.460 -0.297 0.000 1.386 55 Y HN 0.675 nan 8.280 nan 0.000 0.558 56 A N -0.004 122.852 122.820 0.060 0.000 1.969 56 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 56 A C 1.381 179.015 177.584 0.084 0.000 1.169 56 A CA 1.303 53.369 52.037 0.048 0.000 0.635 56 A CB -0.238 18.759 19.000 -0.005 0.000 0.810 56 A HN 0.529 nan 8.150 nan 0.000 0.445 57 Q N 1.010 120.877 119.800 0.112 0.000 2.286 57 Q HA 0.155 4.495 4.340 -0.000 0.000 0.267 57 Q C -2.133 173.989 176.000 0.203 0.000 1.028 57 Q CA -1.808 54.033 55.803 0.065 0.000 0.901 57 Q CB 0.762 29.416 28.738 -0.141 0.000 1.183 57 Q HN 0.246 nan 8.270 nan 0.000 0.392 58 P HA 0.014 nan 4.420 nan 0.000 0.249 58 P C -1.001 176.496 177.300 0.328 0.000 1.686 58 P CA -0.079 63.190 63.100 0.282 0.000 0.873 58 P CB -0.069 31.821 31.700 0.317 0.000 1.828 59 N N 1.027 119.896 118.700 0.281 0.000 2.518 59 N HA 0.267 5.007 4.740 -0.000 0.000 0.266 59 N C 0.559 176.007 175.510 -0.104 0.000 1.196 59 N CA 0.038 53.163 53.050 0.125 0.000 0.947 59 N CB 0.744 39.325 38.487 0.156 0.000 1.098 59 N HN 0.200 nan 8.380 nan 0.000 0.450 60 A N 0.762 123.323 122.820 -0.432 0.000 2.257 60 A HA 0.209 4.529 4.320 -0.000 0.000 0.289 60 A C 0.870 178.320 177.584 -0.223 0.000 1.095 60 A CA -0.471 51.367 52.037 -0.333 0.000 0.836 60 A CB 0.221 18.985 19.000 -0.393 0.000 1.111 60 A HN 0.742 nan 8.150 nan 0.000 0.497 61 D N -0.216 120.187 120.400 0.004 0.000 2.311 61 D HA -0.213 4.427 4.640 -0.000 0.000 0.212 61 D C 1.319 177.711 176.300 0.152 0.000 0.972 61 D CA 1.504 55.561 54.000 0.095 0.000 0.887 61 D CB -0.450 40.436 40.800 0.143 0.000 0.915 61 D HN 0.793 nan 8.370 nan 0.000 0.497 62 W N 0.587 121.938 121.300 0.086 0.000 2.961 62 W HA 0.269 4.929 4.660 -0.000 0.000 0.240 62 W C -0.156 176.450 176.519 0.146 0.000 1.305 62 W CA -0.583 56.820 57.345 0.097 0.000 1.465 62 W CB -0.638 28.861 29.460 0.065 0.000 1.135 62 W HN -0.100 nan 8.180 nan 0.000 0.688 63 I N 2.026 122.556 120.570 -0.067 0.000 2.390 63 I HA 0.340 4.510 4.170 -0.000 0.000 0.283 63 I C 0.701 176.931 176.117 0.187 0.000 1.016 63 I CA -1.086 60.231 61.300 0.029 0.000 1.151 63 I CB 1.166 39.056 38.000 -0.183 0.000 1.293 63 I HN -0.161 nan 8.210 nan 0.000 0.458 64 A N 4.869 127.855 122.820 0.276 0.000 2.568 64 A HA 0.197 4.517 4.320 -0.000 0.000 0.273 64 A C 1.437 179.183 177.584 0.270 0.000 0.978 64 A CA 1.338 53.505 52.037 0.217 0.000 0.946 64 A CB -0.711 18.323 19.000 0.058 0.000 0.842 64 A HN 1.356 nan 8.150 nan 0.000 0.484 65 G N 1.755 110.719 108.800 0.273 0.000 2.213 65 G HA2 0.041 4.000 3.960 -0.000 0.000 0.236 65 G HA3 0.041 4.000 3.960 -0.000 0.000 0.236 65 G C 1.069 176.275 174.900 0.511 0.000 0.991 65 G CA 0.392 45.741 45.100 0.415 0.000 0.629 65 G HN 2.214 nan 8.290 nan 0.000 0.517 66 G N -0.287 108.760 108.800 0.411 0.000 2.441 66 G HA2 0.504 4.464 3.960 -0.000 0.000 0.243 66 G HA3 0.504 4.464 3.960 -0.000 0.000 0.243 66 G C 1.023 175.976 174.900 0.089 0.000 1.281 66 G CA -0.043 45.241 45.100 0.306 0.000 0.854 66 G HN 0.609 nan 8.290 nan 0.000 0.560 67 L N 0.808 122.006 121.223 -0.041 0.000 2.554 67 L HA 0.190 4.530 4.340 -0.000 0.000 0.225 67 L C 1.043 177.875 176.870 -0.062 0.000 1.104 67 L CA -0.194 54.567 54.840 -0.132 0.000 0.866 67 L CB -0.049 41.792 42.059 -0.364 0.000 1.047 67 L HN 0.419 nan 8.230 nan 0.000 0.468 68 D N 0.123 120.490 120.400 -0.054 0.000 2.447 68 D HA 0.148 4.788 4.640 -0.000 0.000 0.265 68 D C -0.798 175.536 176.300 0.056 0.000 1.250 68 D CA -0.243 53.715 54.000 -0.070 0.000 1.046 68 D CB 1.162 41.854 40.800 -0.179 0.000 1.095 68 D HN 0.020 nan 8.370 nan 0.000 0.555 69 W N -1.129 120.143 121.300 -0.048 0.000 3.083 69 W HA 0.511 5.171 4.660 -0.000 0.000 0.333 69 W C -0.203 176.327 176.519 0.018 0.000 1.217 69 W CA -0.807 56.541 57.345 0.006 0.000 1.170 69 W CB 0.157 29.619 29.460 0.004 0.000 1.437 69 W HN 0.774 nan 8.180 nan 0.000 0.557 70 G N 1.522 110.589 108.800 0.445 0.000 2.756 70 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.678 70 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.678 70 G C -0.948 174.041 174.900 0.148 0.000 1.349 70 G CA -0.224 45.040 45.100 0.273 0.000 0.847 70 G HN 0.818 nan 8.290 nan 0.000 0.548 71 D N -0.726 119.708 120.400 0.055 0.000 2.377 71 D HA 0.432 5.072 4.640 -0.000 0.000 0.245 71 D C 0.758 177.051 176.300 -0.012 0.000 1.196 71 D CA -0.299 53.717 54.000 0.027 0.000 0.962 71 D CB 0.357 41.157 40.800 0.001 0.000 1.127 71 D HN 0.424 nan 8.370 nan 0.000 0.471 72 W N -0.487 120.966 121.300 0.256 0.000 2.079 72 W HA 0.071 4.731 4.660 -0.000 0.000 0.354 72 W C 2.076 178.624 176.519 0.048 0.000 1.302 72 W CA -0.102 57.325 57.345 0.136 0.000 1.281 72 W CB 0.378 29.921 29.460 0.139 0.000 1.165 72 W HN 0.395 nan 8.180 nan 0.000 0.603 73 T N -2.008 112.713 114.554 0.278 0.000 3.014 73 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 73 T C 0.393 175.141 174.700 0.080 0.000 1.078 73 T CA 0.575 62.746 62.100 0.120 0.000 1.135 73 T CB 0.101 69.010 68.868 0.068 0.000 0.895 73 T HN 0.465 nan 8.240 nan 0.000 0.480 74 Q N 0.180 120.026 119.800 0.077 0.000 2.271 74 Q HA 0.473 4.813 4.340 -0.000 0.000 0.268 74 Q C -1.563 174.424 176.000 -0.022 0.000 1.021 74 Q CA -0.781 55.017 55.803 -0.008 0.000 0.802 74 Q CB 1.765 30.457 28.738 -0.076 0.000 1.282 74 Q HN 0.265 nan 8.270 nan 0.000 0.431 75 K N 1.833 122.232 120.400 -0.002 0.000 2.354 75 K HA 0.489 4.809 4.320 -0.000 0.000 0.238 75 K C -0.710 175.888 176.600 -0.003 0.000 1.068 75 K CA -0.776 55.539 56.287 0.048 0.000 0.925 75 K CB 0.902 33.504 32.500 0.170 0.000 1.286 75 K HN 0.322 nan 8.250 nan 0.000 0.500 76 F N 1.181 121.107 119.950 -0.041 0.000 2.444 76 F HA 0.073 4.600 4.527 -0.000 0.000 0.331 76 F C 1.349 177.147 175.800 -0.003 0.000 1.167 76 F CA -0.040 57.953 58.000 -0.012 0.000 1.262 76 F CB 0.279 39.289 39.000 0.016 0.000 1.196 76 F HN 0.248 nan 8.300 nan 0.000 0.583 77 H N 1.026 120.214 119.070 0.197 0.000 3.034 77 H HA 0.174 4.730 4.556 -0.000 0.000 0.324 77 H C 1.121 176.518 175.328 0.115 0.000 1.015 77 H CA 1.494 57.610 56.048 0.112 0.000 1.429 77 H CB 0.367 30.178 29.762 0.082 0.000 1.429 77 H HN 0.861 nan 8.280 nan 0.000 0.585 78 G N 2.122 111.018 108.800 0.159 0.000 2.313 78 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.215 78 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.215 78 G C 0.956 175.906 174.900 0.082 0.000 1.023 78 G CA 0.253 45.417 45.100 0.108 0.000 0.626 78 G HN 1.303 nan 8.290 nan 0.000 0.503 79 G N -0.632 108.232 108.800 0.106 0.000 2.229 79 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.189 79 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.189 79 G C 0.278 175.260 174.900 0.135 0.000 1.000 79 G CA 1.014 46.174 45.100 0.100 0.000 0.663 79 G HN 0.918 nan 8.290 nan 0.000 0.493 80 R N 2.075 122.650 120.500 0.125 0.000 2.537 80 R HA 0.211 4.551 4.340 -0.000 0.000 0.281 80 R C -1.927 174.528 176.300 0.258 0.000 0.988 80 R CA -0.311 55.839 56.100 0.083 0.000 1.077 80 R CB 0.339 30.506 30.300 -0.223 0.000 0.932 80 R HN 0.226 nan 8.270 nan 0.000 0.409 81 P HA 0.041 nan 4.420 nan 0.000 0.274 81 P C -0.005 177.419 177.300 0.207 0.000 1.231 81 P CA -0.201 63.160 63.100 0.435 0.000 0.790 81 P CB 1.000 33.154 31.700 0.756 0.000 0.951 82 S N 0.530 116.078 115.700 -0.255 0.000 2.368 82 S HA -0.107 4.363 4.470 -0.000 0.000 0.226 82 S C 0.487 174.678 174.600 -0.681 0.000 1.044 82 S CA 1.185 58.935 58.200 -0.750 0.000 1.062 82 S CB -0.346 61.873 63.200 -1.634 0.000 0.931 82 S HN 0.560 nan 8.310 nan 0.000 0.440 83 W N -0.239 120.852 121.300 -0.348 0.000 3.032 83 W HA 0.625 5.285 4.660 -0.000 0.000 0.335 83 W C 0.136 176.783 176.519 0.213 0.000 1.154 83 W CA -0.855 56.435 57.345 -0.092 0.000 1.204 83 W CB 1.522 30.881 29.460 -0.168 0.000 1.416 83 W HN 0.225 nan 8.180 nan 0.000 0.521 84 G N 1.027 110.067 108.800 0.400 0.000 2.601 84 G HA2 0.106 4.066 3.960 -0.000 0.000 0.291 84 G HA3 0.106 4.066 3.960 -0.000 0.000 0.291 84 G C 0.098 175.188 174.900 0.317 0.000 1.456 84 G CA -0.656 44.706 45.100 0.436 0.000 0.804 84 G HN 0.365 nan 8.290 nan 0.000 0.499 85 N N 0.241 119.155 118.700 0.356 0.000 2.289 85 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 85 N C 1.886 177.554 175.510 0.264 0.000 1.016 85 N CA 1.454 54.688 53.050 0.306 0.000 0.872 85 N CB 0.137 38.810 38.487 0.310 0.000 0.973 85 N HN 0.879 nan 8.380 nan 0.000 0.433 86 E N 0.941 121.293 120.200 0.252 0.000 2.472 86 E HA -0.097 4.252 4.350 -0.000 0.000 0.200 86 E C 0.970 177.687 176.600 0.194 0.000 1.046 86 E CA 1.085 57.604 56.400 0.197 0.000 0.871 86 E CB -0.418 29.382 29.700 0.167 0.000 0.806 86 E HN 0.304 nan 8.360 nan 0.000 0.533 87 T N -2.462 112.236 114.554 0.240 0.000 3.107 87 T HA 0.071 4.421 4.350 -0.000 0.000 0.249 87 T C 0.480 175.351 174.700 0.285 0.000 1.096 87 T CA 0.282 62.549 62.100 0.278 0.000 1.012 87 T CB 0.630 69.698 68.868 0.333 0.000 0.977 87 T HN 0.076 nan 8.240 nan 0.000 0.527 88 T N 0.059 114.738 114.554 0.209 0.000 2.942 88 T HA 0.293 4.642 4.350 -0.000 0.000 0.327 88 T C 0.006 174.823 174.700 0.196 0.000 1.360 88 T CA -0.594 61.563 62.100 0.095 0.000 1.055 88 T CB 1.889 70.618 68.868 -0.233 0.000 1.261 88 T HN -0.082 nan 8.240 nan 0.000 0.485 89 E N 2.201 122.555 120.200 0.258 0.000 2.208 89 E HA 0.091 4.440 4.350 -0.000 0.000 0.193 89 E C 0.756 177.527 176.600 0.285 0.000 0.988 89 E CA 0.466 57.032 56.400 0.276 0.000 0.828 89 E CB 0.012 29.883 29.700 0.284 0.000 0.763 89 E HN 0.574 nan 8.360 nan 0.000 0.478 90 L N 2.040 123.409 121.223 0.243 0.000 2.461 90 L HA 0.110 4.450 4.340 -0.000 0.000 0.272 90 L C 0.817 177.823 176.870 0.227 0.000 1.197 90 L CA 0.177 55.150 54.840 0.222 0.000 0.836 90 L CB 0.284 42.460 42.059 0.194 0.000 1.105 90 L HN -0.163 nan 8.230 nan 0.000 0.477 91 R N 0.926 121.428 120.500 0.003 0.000 2.854 91 R HA 0.715 5.055 4.340 -0.000 0.000 0.271 91 R C -0.625 175.255 176.300 -0.699 0.000 0.994 91 R CA -0.602 55.210 56.100 -0.480 0.000 0.945 91 R CB 2.234 31.878 30.300 -1.092 0.000 1.194 91 R HN 0.659 nan 8.270 nan 0.000 0.476 92 T N -1.121 112.940 114.554 -0.822 0.000 2.786 92 T HA 0.192 4.542 4.350 -0.000 0.000 0.316 92 T C 0.456 175.024 174.700 -0.221 0.000 1.503 92 T CA -0.530 61.275 62.100 -0.492 0.000 1.019 92 T CB 1.486 69.832 68.868 -0.870 0.000 1.415 92 T HN 0.111 nan 8.240 nan 0.000 0.496 93 V N 1.225 121.149 119.914 0.016 0.000 2.719 93 V HA 0.235 4.355 4.120 -0.000 0.000 0.252 93 V C 0.467 176.562 176.094 0.002 0.000 1.065 93 V CA 1.416 63.765 62.300 0.082 0.000 1.086 93 V CB -0.167 31.709 31.823 0.088 0.000 0.700 93 V HN 0.811 nan 8.190 nan 0.000 0.467 94 D N -2.571 117.767 120.400 -0.103 0.000 2.738 94 D HA 0.122 4.762 4.640 -0.000 0.000 0.218 94 D C -0.317 175.917 176.300 -0.110 0.000 1.345 94 D CA -0.569 53.427 54.000 -0.007 0.000 0.943 94 D CB 0.688 41.549 40.800 0.103 0.000 1.514 94 D HN 0.109 nan 8.370 nan 0.000 0.585 95 W N 2.344 123.615 121.300 -0.048 0.000 2.825 95 W HA 0.074 4.734 4.660 -0.000 0.000 0.243 95 W C 1.430 177.743 176.519 -0.343 0.000 1.293 95 W CA -0.064 57.151 57.345 -0.217 0.000 1.403 95 W CB 0.026 29.274 29.460 -0.354 0.000 1.134 95 W HN 0.387 nan 8.180 nan 0.000 0.666 96 F N 0.123 120.140 119.950 0.111 0.000 2.765 96 F HA 0.134 4.661 4.527 -0.000 0.000 0.302 96 F C 2.238 177.988 175.800 -0.083 0.000 1.111 96 F CA 0.906 58.875 58.000 -0.051 0.000 1.359 96 F CB -0.937 37.922 39.000 -0.234 0.000 1.097 96 F HN -0.155 nan 8.300 nan 0.000 0.577 97 K N 0.061 120.519 120.400 0.098 0.000 2.148 97 K HA -0.136 4.183 4.320 -0.000 0.000 0.204 97 K C 0.887 177.508 176.600 0.035 0.000 1.050 97 K CA 0.972 57.278 56.287 0.032 0.000 0.942 97 K CB -1.294 31.212 32.500 0.009 0.000 0.724 97 K HN 0.512 nan 8.250 nan 0.000 0.446 98 H N 0.873 119.940 119.070 -0.005 0.000 3.038 98 H HA 0.073 4.629 4.556 -0.000 0.000 0.338 98 H C -0.687 174.671 175.328 0.049 0.000 1.041 98 H CA 0.298 56.357 56.048 0.019 0.000 1.394 98 H CB 0.445 30.227 29.762 0.034 0.000 1.357 98 H HN 0.188 nan 8.280 nan 0.000 0.600 99 R N 3.500 123.663 120.500 -0.562 0.000 2.515 99 R HA 0.057 4.397 4.340 -0.000 0.000 0.291 99 R C -1.200 174.919 176.300 -0.301 0.000 1.046 99 R CA -0.872 55.064 56.100 -0.273 0.000 0.914 99 R CB 1.329 31.569 30.300 -0.100 0.000 1.191 99 R HN 0.744 nan 8.270 nan 0.000 0.435 100 D N 4.121 124.430 120.400 -0.151 0.000 2.382 100 D HA 0.101 4.741 4.640 -0.000 0.000 0.259 100 D C -1.475 174.852 176.300 0.045 0.000 1.224 100 D CA -1.817 52.166 54.000 -0.028 0.000 0.894 100 D CB 1.331 42.085 40.800 -0.078 0.000 1.127 100 D HN 0.117 nan 8.370 nan 0.000 0.487 101 P HA -0.079 nan 4.420 nan 0.000 0.221 101 P C 1.066 178.362 177.300 -0.006 0.000 1.145 101 P CA 0.894 64.099 63.100 0.175 0.000 0.795 101 P CB 0.191 31.993 31.700 0.169 0.000 0.775 102 L N -1.760 119.439 121.223 -0.041 0.000 2.592 102 L HA 0.184 4.523 4.340 -0.000 0.000 0.227 102 L C 0.495 177.238 176.870 -0.210 0.000 1.127 102 L CA -0.062 54.722 54.840 -0.092 0.000 0.884 102 L CB -0.491 41.565 42.059 -0.006 0.000 1.065 102 L HN -0.112 nan 8.230 nan 0.000 0.457 103 R N 0.790 121.034 120.500 -0.426 0.000 3.405 103 R HA -0.189 4.151 4.340 -0.000 0.000 0.258 103 R C -0.284 175.712 176.300 -0.507 0.000 1.030 103 R CA 0.408 55.975 56.100 -0.888 0.000 0.691 103 R CB -1.782 28.268 30.300 -0.418 0.000 1.093 103 R HN 0.399 nan 8.270 nan 0.000 0.448 104 R N 1.701 122.029 120.500 -0.287 0.000 2.210 104 R HA 0.161 4.501 4.340 -0.000 0.000 0.338 104 R C 0.596 177.191 176.300 0.492 0.000 1.062 104 R CA -0.264 55.913 56.100 0.128 0.000 0.902 104 R CB 0.474 30.898 30.300 0.206 0.000 1.050 104 R HN 0.282 nan 8.270 nan 0.000 0.461 105 W N 2.220 123.729 121.300 0.348 0.000 2.568 105 W HA 0.241 4.901 4.660 -0.000 0.000 0.396 105 W C 1.194 177.975 176.519 0.437 0.000 1.554 105 W CA -0.899 56.691 57.345 0.408 0.000 1.605 105 W CB -0.451 29.201 29.460 0.321 0.000 1.543 105 W HN 0.492 nan 8.180 nan 0.000 0.692 106 H N 0.764 120.127 119.070 0.489 0.000 2.319 106 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 106 H C 2.094 177.329 175.328 -0.155 0.000 1.092 106 H CA 3.074 59.267 56.048 0.241 0.000 1.302 106 H CB -0.387 29.528 29.762 0.255 0.000 1.373 106 H HN 0.516 nan 8.280 nan 0.000 0.497 107 A N 1.394 123.952 122.820 -0.438 0.000 1.851 107 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 107 A C -0.064 177.189 177.584 -0.552 0.000 1.195 107 A CA 1.868 53.542 52.037 -0.604 0.000 0.622 107 A CB -1.516 16.838 19.000 -1.076 0.000 0.831 107 A HN 0.427 nan 8.150 nan 0.000 0.444 108 P HA -0.160 nan 4.420 nan 0.000 0.217 108 P C 1.437 178.565 177.300 -0.288 0.000 1.150 108 P CA 1.249 64.110 63.100 -0.398 0.000 0.832 108 P CB -0.182 31.310 31.700 -0.346 0.000 0.787 109 Y N 1.278 121.299 120.300 -0.465 0.000 2.114 109 Y HA -0.201 4.349 4.550 -0.000 0.000 0.284 109 Y C 2.047 177.646 175.900 -0.502 0.000 1.143 109 Y CA 1.627 59.379 58.100 -0.580 0.000 1.135 109 Y CB -1.105 36.704 38.460 -1.085 0.000 0.980 109 Y HN -0.176 nan 8.280 nan 0.000 0.499 110 V N -0.745 118.815 119.914 -0.589 0.000 2.667 110 V HA -0.147 3.973 4.120 -0.000 0.000 0.252 110 V C 2.249 178.153 176.094 -0.316 0.000 1.065 110 V CA 1.991 63.987 62.300 -0.505 0.000 1.083 110 V CB -0.912 30.706 31.823 -0.341 0.000 0.692 110 V HN 0.388 nan 8.190 nan 0.000 0.468 111 K N 0.685 120.925 120.400 -0.267 0.000 2.002 111 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 111 K C 1.895 178.401 176.600 -0.157 0.000 1.048 111 K CA 2.273 58.456 56.287 -0.172 0.000 0.930 111 K CB -0.346 32.056 32.500 -0.163 0.000 0.714 111 K HN 0.494 nan 8.250 nan 0.000 0.438 112 D N 0.546 120.825 120.400 -0.201 0.000 2.117 112 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 112 D C 1.791 178.004 176.300 -0.145 0.000 0.987 112 D CA 1.185 55.093 54.000 -0.154 0.000 0.829 112 D CB -0.065 40.639 40.800 -0.160 0.000 0.961 112 D HN 0.265 nan 8.370 nan 0.000 0.460 113 K N 0.366 120.597 120.400 -0.282 0.000 2.148 113 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 113 K C 1.950 178.524 176.600 -0.044 0.000 1.050 113 K CA 1.018 57.172 56.287 -0.222 0.000 0.942 113 K CB 0.015 32.245 32.500 -0.450 0.000 0.724 113 K HN 0.043 nan 8.250 nan 0.000 0.446 114 A N 1.392 124.183 122.820 -0.048 0.000 1.902 114 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 114 A C 1.774 179.438 177.584 0.133 0.000 1.181 114 A CA 1.596 53.683 52.037 0.084 0.000 0.623 114 A CB -0.417 18.604 19.000 0.035 0.000 0.818 114 A HN 0.446 nan 8.150 nan 0.000 0.443 115 E N -0.200 120.038 120.200 0.062 0.000 2.077 115 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 115 E C 1.952 178.647 176.600 0.157 0.000 0.989 115 E CA 1.466 57.911 56.400 0.075 0.000 0.800 115 E CB -0.217 29.493 29.700 0.016 0.000 0.746 115 E HN 0.747 nan 8.360 nan 0.000 0.452 116 E N 0.292 120.592 120.200 0.166 0.000 2.153 116 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 116 E C 1.640 178.460 176.600 0.366 0.000 0.988 116 E CA 0.785 57.330 56.400 0.241 0.000 0.811 116 E CB -0.170 29.649 29.700 0.198 0.000 0.746 116 E HN 0.433 nan 8.360 nan 0.000 0.466 117 W N 1.568 122.922 121.300 0.089 0.000 2.378 117 W HA -0.167 4.492 4.660 -0.000 0.000 0.313 117 W C 1.941 178.513 176.519 0.088 0.000 1.197 117 W CA 0.675 58.069 57.345 0.081 0.000 1.304 117 W CB 0.077 29.559 29.460 0.037 0.000 1.148 117 W HN -0.055 nan 8.180 nan 0.000 0.494 118 R N -0.586 119.967 120.500 0.089 0.000 2.096 118 R HA -0.224 4.116 4.340 -0.000 0.000 0.235 118 R C 2.108 178.412 176.300 0.006 0.000 1.127 118 R CA 1.668 57.705 56.100 -0.104 0.000 0.968 118 R CB -1.247 29.041 30.300 -0.020 0.000 0.861 118 R HN 0.311 nan 8.270 nan 0.000 0.440 119 Y N 1.968 122.282 120.300 0.024 0.000 2.263 119 Y HA -0.128 4.422 4.550 -0.000 0.000 0.292 119 Y C 2.164 178.138 175.900 0.123 0.000 1.130 119 Y CA 1.263 59.404 58.100 0.069 0.000 1.179 119 Y CB -0.398 38.122 38.460 0.101 0.000 0.998 119 Y HN -0.108 nan 8.280 nan 0.000 0.532 120 T N 0.024 114.611 114.554 0.055 0.000 2.720 120 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 120 T C 1.462 176.042 174.700 -0.199 0.000 1.037 120 T CA 1.911 64.021 62.100 0.016 0.000 1.144 120 T CB -0.484 68.602 68.868 0.363 0.000 0.864 120 T HN 0.507 nan 8.240 nan 0.000 0.444 121 D N 0.135 120.370 120.400 -0.274 0.000 2.117 121 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 121 D C 2.398 178.532 176.300 -0.277 0.000 0.987 121 D CA 0.992 54.777 54.000 -0.357 0.000 0.829 121 D CB 0.046 40.538 40.800 -0.513 0.000 0.961 121 D HN 0.149 nan 8.370 nan 0.000 0.460 122 R N -1.065 119.304 120.500 -0.218 0.000 2.073 122 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 122 R C 2.119 178.279 176.300 -0.235 0.000 1.134 122 R CA 1.412 57.419 56.100 -0.156 0.000 0.952 122 R CB -0.579 29.711 30.300 -0.018 0.000 0.850 122 R HN 0.273 nan 8.270 nan 0.000 0.433 123 F N 1.062 120.674 119.950 -0.562 0.000 2.069 123 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 123 F C 1.597 177.076 175.800 -0.535 0.000 1.113 123 F CA 1.619 59.206 58.000 -0.687 0.000 1.214 123 F CB -0.427 37.783 39.000 -1.318 0.000 0.978 123 F HN -0.046 nan 8.300 nan 0.000 0.474 124 L N -0.011 120.675 121.223 -0.895 0.000 2.083 124 L HA -0.245 4.094 4.340 -0.000 0.000 0.209 124 L C 2.560 179.191 176.870 -0.398 0.000 1.083 124 L CA 1.619 55.882 54.840 -0.961 0.000 0.752 124 L CB -0.906 40.622 42.059 -0.885 0.000 0.899 124 L HN 0.290 nan 8.230 nan 0.000 0.433 125 Q N -0.447 119.193 119.800 -0.266 0.000 2.167 125 Q HA -0.108 4.231 4.340 -0.000 0.000 0.202 125 Q C 2.301 178.231 176.000 -0.117 0.000 0.970 125 Q CA 1.262 56.997 55.803 -0.113 0.000 0.855 125 Q CB -0.240 28.436 28.738 -0.104 0.000 0.911 125 Q HN 0.609 nan 8.270 nan 0.000 0.438 126 G N -0.181 108.503 108.800 -0.193 0.000 2.396 126 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.214 126 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.214 126 G C 1.157 175.962 174.900 -0.158 0.000 1.166 126 G CA 0.339 45.351 45.100 -0.148 0.000 0.793 126 G HN 0.339 nan 8.290 nan 0.000 0.533 127 Y N 2.722 122.749 120.300 -0.454 0.000 2.181 127 Y HA -0.226 4.323 4.550 -0.000 0.000 0.288 127 Y C 3.192 179.013 175.900 -0.131 0.000 1.146 127 Y CA 2.142 60.007 58.100 -0.391 0.000 1.164 127 Y CB -0.050 37.939 38.460 -0.785 0.000 0.982 127 Y HN 0.329 nan 8.280 nan 0.000 0.515 128 S N 0.093 115.889 115.700 0.160 0.000 2.355 128 S HA -0.164 4.306 4.470 -0.000 0.000 0.222 128 S C 2.235 176.807 174.600 -0.046 0.000 1.031 128 S CA 0.849 59.110 58.200 0.101 0.000 0.993 128 S CB -1.143 62.152 63.200 0.158 0.000 0.859 128 S HN 0.479 nan 8.310 nan 0.000 0.453 129 A N 1.631 124.421 122.820 -0.050 0.000 1.969 129 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 129 A C 1.879 179.410 177.584 -0.089 0.000 1.169 129 A CA 1.693 53.691 52.037 -0.064 0.000 0.635 129 A CB -0.837 18.131 19.000 -0.054 0.000 0.810 129 A HN 0.503 nan 8.150 nan 0.000 0.445 130 D N -1.377 118.947 120.400 -0.127 0.000 2.349 130 D HA 0.216 4.856 4.640 -0.000 0.000 0.224 130 D C 1.332 177.523 176.300 -0.182 0.000 1.029 130 D CA 1.015 54.929 54.000 -0.144 0.000 0.879 130 D CB -0.224 40.483 40.800 -0.155 0.000 0.906 130 D HN 0.484 nan 8.370 nan 0.000 0.528 131 G N 1.099 109.777 108.800 -0.203 0.000 2.258 131 G HA2 -0.409 3.550 3.960 -0.000 0.000 0.274 131 G HA3 -0.409 3.550 3.960 -0.000 0.000 0.274 131 G C 0.961 175.703 174.900 -0.265 0.000 1.021 131 G CA 0.675 45.657 45.100 -0.196 0.000 0.798 131 G HN 0.447 nan 8.290 nan 0.000 0.507 132 Q N -1.178 118.332 119.800 -0.484 0.000 2.439 132 Q HA 0.035 4.375 4.340 -0.000 0.000 0.211 132 Q C 2.501 178.282 176.000 -0.366 0.000 0.978 132 Q CA 1.013 56.505 55.803 -0.520 0.000 0.897 132 Q CB -0.057 28.173 28.738 -0.845 0.000 0.956 132 Q HN 0.687 nan 8.270 nan 0.000 0.483 133 I N 0.745 121.141 120.570 -0.290 0.000 2.493 133 I HA -0.210 3.960 4.170 -0.000 0.000 0.254 133 I C 1.758 177.891 176.117 0.026 0.000 1.160 133 I CA 1.157 62.466 61.300 0.014 0.000 1.445 133 I CB -0.028 38.006 38.000 0.057 0.000 1.086 133 I HN 0.003 nan 8.210 nan 0.000 0.433 134 R N 0.577 121.059 120.500 -0.029 0.000 2.117 134 R HA -0.105 4.235 4.340 -0.000 0.000 0.243 134 R C 1.863 178.180 176.300 0.029 0.000 1.143 134 R CA 1.437 57.536 56.100 -0.002 0.000 0.968 134 R CB -0.580 29.704 30.300 -0.027 0.000 0.863 134 R HN 0.457 nan 8.270 nan 0.000 0.444 135 A N 0.332 123.169 122.820 0.029 0.000 2.337 135 A HA 0.141 4.461 4.320 -0.000 0.000 0.227 135 A C 0.680 178.322 177.584 0.098 0.000 1.259 135 A CA -0.302 51.765 52.037 0.050 0.000 0.870 135 A CB -0.085 18.931 19.000 0.026 0.000 0.927 135 A HN 0.168 nan 8.150 nan 0.000 0.497 136 M N 1.369 121.053 119.600 0.140 0.000 2.180 136 M HA 0.153 4.633 4.480 -0.000 0.000 0.358 136 M C -0.044 176.395 176.300 0.231 0.000 1.233 136 M CA -0.468 54.959 55.300 0.212 0.000 1.114 136 M CB 0.444 33.206 32.600 0.271 0.000 1.594 136 M HN 0.367 nan 8.290 nan 0.000 0.467 137 N N 6.095 124.968 118.700 0.288 0.000 2.411 137 N HA 0.022 4.761 4.740 -0.000 0.000 0.265 137 N C -2.166 173.535 175.510 0.318 0.000 1.266 137 N CA -0.794 52.446 53.050 0.316 0.000 0.889 137 N CB 1.056 39.825 38.487 0.470 0.000 1.069 137 N HN 0.445 nan 8.380 nan 0.000 0.476 138 P HA -0.099 nan 4.420 nan 0.000 0.215 138 P C 1.095 178.532 177.300 0.229 0.000 1.157 138 P CA 1.601 64.830 63.100 0.215 0.000 0.874 138 P CB 0.189 31.987 31.700 0.164 0.000 0.790 139 T N -1.485 113.215 114.554 0.243 0.000 2.737 139 T HA -0.183 4.167 4.350 -0.000 0.000 0.265 139 T C 1.433 176.315 174.700 0.303 0.000 1.038 139 T CA 0.938 63.187 62.100 0.248 0.000 1.144 139 T CB -0.951 68.078 68.868 0.268 0.000 0.866 139 T HN 0.278 nan 8.240 nan 0.000 0.434 140 W N 2.900 124.244 121.300 0.073 0.000 2.335 140 W HA -0.162 4.498 4.660 -0.000 0.000 0.311 140 W C 2.394 179.043 176.519 0.216 0.000 1.213 140 W CA 1.378 58.713 57.345 -0.018 0.000 1.274 140 W CB -0.406 28.800 29.460 -0.424 0.000 1.148 140 W HN 0.169 nan 8.180 nan 0.000 0.498 141 R N 0.594 121.246 120.500 0.253 0.000 2.088 141 R HA -0.193 4.147 4.340 -0.000 0.000 0.232 141 R C 1.806 178.252 176.300 0.244 0.000 1.136 141 R CA 2.433 58.674 56.100 0.235 0.000 0.926 141 R CB -0.768 29.712 30.300 0.299 0.000 0.837 141 R HN 0.021 nan 8.270 nan 0.000 0.429 142 D N -0.485 120.045 120.400 0.217 0.000 2.224 142 D HA -0.122 4.518 4.640 -0.000 0.000 0.205 142 D C 1.552 177.843 176.300 -0.015 0.000 0.965 142 D CA 0.985 55.053 54.000 0.113 0.000 0.852 142 D CB 0.074 40.921 40.800 0.078 0.000 0.947 142 D HN 0.491 nan 8.370 nan 0.000 0.494 143 E N -0.739 119.456 120.200 -0.007 0.000 2.121 143 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 143 E C 1.679 178.141 176.600 -0.230 0.000 0.940 143 E CA -0.010 56.299 56.400 -0.152 0.000 0.884 143 E CB 0.103 29.702 29.700 -0.168 0.000 0.874 143 E HN 0.034 nan 8.360 nan 0.000 0.471 144 F N 0.889 120.793 119.950 -0.076 0.000 2.206 144 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 144 F C 2.180 177.928 175.800 -0.088 0.000 1.090 144 F CA 0.419 58.359 58.000 -0.099 0.000 1.323 144 F CB 0.001 38.556 39.000 -0.741 0.000 1.028 144 F HN 0.151 nan 8.300 nan 0.000 0.492 145 I N -0.063 120.431 120.570 -0.127 0.000 2.235 145 I HA -0.228 3.942 4.170 -0.000 0.000 0.241 145 I C 2.341 178.582 176.117 0.207 0.000 1.085 145 I CA 1.132 62.478 61.300 0.076 0.000 1.378 145 I CB -1.483 36.559 38.000 0.071 0.000 1.076 145 I HN 0.250 nan 8.210 nan 0.000 0.415 146 N N 1.124 119.923 118.700 0.165 0.000 2.084 146 N HA -0.231 4.509 4.740 -0.000 0.000 0.190 146 N C 2.148 177.638 175.510 -0.033 0.000 1.030 146 N CA 1.477 54.587 53.050 0.099 0.000 0.849 146 N CB 0.311 38.730 38.487 -0.113 0.000 1.012 146 N HN 0.314 nan 8.380 nan 0.000 0.423 147 R N -0.985 119.432 120.500 -0.138 0.000 2.064 147 R HA -0.033 4.307 4.340 -0.000 0.000 0.221 147 R C 1.920 178.079 176.300 -0.236 0.000 1.136 147 R CA 0.762 56.679 56.100 -0.304 0.000 0.980 147 R CB -0.286 29.643 30.300 -0.618 0.000 0.876 147 R HN 0.231 nan 8.270 nan 0.000 0.437 148 Y N -0.999 119.410 120.300 0.181 0.000 2.314 148 Y HA -0.131 4.419 4.550 -0.000 0.000 0.294 148 Y C 2.197 178.410 175.900 0.522 0.000 1.119 148 Y CA 0.917 59.290 58.100 0.455 0.000 1.179 148 Y CB -0.325 38.409 38.460 0.457 0.000 1.025 148 Y HN 0.283 nan 8.280 nan 0.000 0.541 149 W N 0.969 122.354 121.300 0.141 0.000 2.418 149 W HA -0.077 4.583 4.660 -0.000 0.000 0.292 149 W C 2.022 178.496 176.519 -0.076 0.000 1.213 149 W CA 1.154 58.279 57.345 -0.368 0.000 1.283 149 W CB -0.361 28.789 29.460 -0.517 0.000 1.119 149 W HN 0.156 nan 8.180 nan 0.000 0.542 150 G N 0.954 109.747 108.800 -0.012 0.000 2.446 150 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 150 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 150 G C 1.627 176.467 174.900 -0.100 0.000 1.168 150 G CA 1.596 46.621 45.100 -0.126 0.000 0.771 150 G HN 0.351 nan 8.290 nan 0.000 0.551 151 A N 0.122 122.955 122.820 0.021 0.000 1.972 151 A HA 0.061 4.380 4.320 -0.000 0.000 0.219 151 A C 2.108 179.559 177.584 -0.222 0.000 1.169 151 A CA 1.388 53.453 52.037 0.046 0.000 0.635 151 A CB -0.514 18.553 19.000 0.111 0.000 0.810 151 A HN 0.393 nan 8.150 nan 0.000 0.446 152 F N 1.058 120.725 119.950 -0.471 0.000 2.451 152 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 152 F C 1.742 177.152 175.800 -0.650 0.000 1.101 152 F CA 1.100 58.761 58.000 -0.565 0.000 1.436 152 F CB -0.220 38.517 39.000 -0.439 0.000 1.074 152 F HN 0.289 nan 8.300 nan 0.000 0.553 153 L N -1.691 119.109 121.223 -0.706 0.000 2.131 153 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 153 L C 1.822 178.146 176.870 -0.910 0.000 1.092 153 L CA 1.758 56.109 54.840 -0.815 0.000 0.759 153 L CB -1.996 39.586 42.059 -0.796 0.000 0.903 153 L HN -0.006 nan 8.230 nan 0.000 0.435 154 F N 0.678 120.068 119.950 -0.933 0.000 2.293 154 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 154 F C 2.625 177.717 175.800 -1.179 0.000 1.086 154 F CA 1.466 58.805 58.000 -1.102 0.000 1.375 154 F CB -0.841 37.088 39.000 -1.784 0.000 1.045 154 F HN 0.353 nan 8.300 nan 0.000 0.516 155 N N 0.732 118.662 118.700 -1.283 0.000 2.080 155 N HA -0.177 4.563 4.740 -0.000 0.000 0.189 155 N C 1.720 176.944 175.510 -0.476 0.000 1.036 155 N CA 1.465 54.055 53.050 -0.767 0.000 0.846 155 N CB -0.022 38.057 38.487 -0.680 0.000 1.015 155 N HN 0.207 nan 8.380 nan 0.000 0.423 156 E N -0.009 119.787 120.200 -0.673 0.000 2.153 156 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 156 E C 1.728 178.201 176.600 -0.213 0.000 0.988 156 E CA 0.619 56.786 56.400 -0.387 0.000 0.811 156 E CB -0.587 28.864 29.700 -0.415 0.000 0.746 156 E HN 0.531 nan 8.360 nan 0.000 0.466 157 Y N 1.469 121.533 120.300 -0.394 0.000 2.242 157 Y HA -0.090 4.460 4.550 -0.000 0.000 0.291 157 Y C 2.338 178.133 175.900 -0.175 0.000 1.137 157 Y CA 1.723 59.666 58.100 -0.262 0.000 1.181 157 Y CB -0.582 37.653 38.460 -0.376 0.000 0.989 157 Y HN 0.010 nan 8.280 nan 0.000 0.527 158 G N 0.305 108.972 108.800 -0.222 0.000 2.402 158 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 158 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 158 G C 1.685 176.365 174.900 -0.368 0.000 1.162 158 G CA 1.081 46.026 45.100 -0.260 0.000 0.777 158 G HN 0.441 nan 8.290 nan 0.000 0.539 159 L N -0.364 120.752 121.223 -0.179 0.000 2.083 159 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 159 L C 2.592 179.432 176.870 -0.049 0.000 1.083 159 L CA 1.137 55.919 54.840 -0.096 0.000 0.752 159 L CB -0.546 41.527 42.059 0.022 0.000 0.899 159 L HN 0.304 nan 8.230 nan 0.000 0.433 160 F N 1.629 121.421 119.950 -0.264 0.000 2.046 160 F HA -0.254 4.273 4.527 -0.000 0.000 0.297 160 F C 2.066 177.656 175.800 -0.349 0.000 1.123 160 F CA 2.077 59.905 58.000 -0.286 0.000 1.199 160 F CB -0.785 37.982 39.000 -0.388 0.000 0.972 160 F HN 0.040 nan 8.300 nan 0.000 0.474 161 N N 0.232 118.080 118.700 -1.420 0.000 2.272 161 N HA -0.137 4.603 4.740 -0.000 0.000 0.185 161 N C 1.892 176.639 175.510 -1.271 0.000 1.014 161 N CA 0.936 52.934 53.050 -1.754 0.000 0.870 161 N CB -0.354 36.648 38.487 -2.475 0.000 0.975 161 N HN 0.474 nan 8.380 nan 0.000 0.433 162 A N 0.079 122.374 122.820 -0.874 0.000 2.070 162 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 162 A C 1.216 178.580 177.584 -0.367 0.000 1.159 162 A CA 1.324 53.085 52.037 -0.461 0.000 0.656 162 A CB -0.587 18.206 19.000 -0.345 0.000 0.800 162 A HN 0.385 nan 8.150 nan 0.000 0.453 163 H N -0.141 118.703 119.070 -0.378 0.000 2.551 163 H HA 0.017 4.573 4.556 -0.000 0.000 0.266 163 H C 2.440 177.637 175.328 -0.218 0.000 0.977 163 H CA 0.889 56.815 56.048 -0.204 0.000 1.163 163 H CB 0.030 29.718 29.762 -0.123 0.000 1.381 163 H HN 0.679 nan 8.280 nan 0.000 0.581 164 S N 0.178 115.745 115.700 -0.221 0.000 2.359 164 S HA -0.324 4.146 4.470 -0.000 0.000 0.224 164 S C 2.093 176.645 174.600 -0.081 0.000 1.035 164 S CA 1.549 59.651 58.200 -0.162 0.000 1.018 164 S CB -0.261 62.834 63.200 -0.177 0.000 0.876 164 S HN 0.583 nan 8.310 nan 0.000 0.448 165 Q N 1.535 121.295 119.800 -0.067 0.000 2.124 165 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 165 Q C 2.258 178.240 176.000 -0.029 0.000 0.977 165 Q CA 1.537 57.318 55.803 -0.037 0.000 0.850 165 Q CB -0.907 27.808 28.738 -0.039 0.000 0.901 165 Q HN 0.712 nan 8.270 nan 0.000 0.429 166 G N 0.255 109.049 108.800 -0.011 0.000 2.422 166 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 166 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 166 G C 1.456 176.252 174.900 -0.172 0.000 1.146 166 G CA 0.772 45.855 45.100 -0.029 0.000 0.769 166 G HN 0.491 nan 8.290 nan 0.000 0.547 167 A N 0.703 123.462 122.820 -0.101 0.000 1.978 167 A HA -0.052 4.267 4.320 -0.000 0.000 0.220 167 A C 2.315 179.834 177.584 -0.109 0.000 1.170 167 A CA 2.225 54.194 52.037 -0.115 0.000 0.636 167 A CB -0.305 18.657 19.000 -0.065 0.000 0.810 167 A HN 0.368 nan 8.150 nan 0.000 0.448 168 R N -0.328 120.122 120.500 -0.083 0.000 2.090 168 R HA 0.037 4.377 4.340 -0.000 0.000 0.219 168 R C 1.477 177.781 176.300 0.006 0.000 1.100 168 R CA 1.548 57.629 56.100 -0.031 0.000 0.991 168 R CB -0.191 30.094 30.300 -0.025 0.000 0.893 168 R HN 0.404 nan 8.270 nan 0.000 0.443 169 E N 0.749 120.852 120.200 -0.162 0.000 2.400 169 E HA 0.213 4.563 4.350 -0.000 0.000 0.195 169 E C 0.161 176.174 176.600 -0.977 0.000 1.012 169 E CA 0.566 56.787 56.400 -0.298 0.000 0.875 169 E CB -0.005 29.568 29.700 -0.211 0.000 0.859 169 E HN 0.354 nan 8.360 nan 0.000 0.498 170 A N 1.602 123.630 122.820 -1.320 0.000 2.598 170 A HA -0.068 4.252 4.320 -0.000 0.000 0.239 170 A C 1.033 177.739 177.584 -1.463 0.000 1.032 170 A CA 0.353 51.219 52.037 -1.953 0.000 0.760 170 A CB -0.073 18.252 19.000 -1.124 0.000 0.946 170 A HN 0.240 nan 8.150 nan 0.000 0.512 171 L N 2.107 122.481 121.223 -1.415 0.000 2.612 171 L HA 0.114 4.454 4.340 -0.000 0.000 0.230 171 L C 0.817 177.121 176.870 -0.944 0.000 1.140 171 L CA 0.723 54.907 54.840 -1.094 0.000 0.896 171 L CB -0.831 40.464 42.059 -1.274 0.000 1.065 171 L HN 0.872 nan 8.230 nan 0.000 0.447 172 S N -3.487 111.711 115.700 -0.837 0.000 2.588 172 S HA 0.212 4.682 4.470 -0.000 0.000 0.269 172 S C -0.048 174.257 174.600 -0.491 0.000 1.157 172 S CA -0.609 57.142 58.200 -0.748 0.000 0.824 172 S CB 1.463 64.175 63.200 -0.813 0.000 1.126 172 S HN 0.139 nan 8.310 nan 0.000 0.464 173 D N 1.580 121.813 120.400 -0.279 0.000 2.084 173 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 173 D C 2.164 178.352 176.300 -0.187 0.000 0.990 173 D CA 1.635 55.515 54.000 -0.200 0.000 0.826 173 D CB -0.991 39.757 40.800 -0.086 0.000 0.971 173 D HN 0.605 nan 8.370 nan 0.000 0.453 174 V N -0.024 119.820 119.914 -0.117 0.000 2.332 174 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 174 V C 2.472 178.583 176.094 0.030 0.000 1.055 174 V CA 2.430 64.706 62.300 -0.041 0.000 1.038 174 V CB -1.955 29.868 31.823 0.000 0.000 0.651 174 V HN 0.480 nan 8.190 nan 0.000 0.450 175 T N -0.824 113.705 114.554 -0.041 0.000 2.857 175 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 175 T C 2.039 176.538 174.700 -0.335 0.000 1.048 175 T CA 1.408 63.422 62.100 -0.142 0.000 1.139 175 T CB -0.482 68.332 68.868 -0.090 0.000 0.874 175 T HN 0.578 nan 8.240 nan 0.000 0.455 176 R N 0.855 121.129 120.500 -0.377 0.000 2.081 176 R HA -0.033 4.306 4.340 -0.000 0.000 0.235 176 R C 2.253 178.285 176.300 -0.447 0.000 1.131 176 R CA 1.393 57.249 56.100 -0.408 0.000 0.960 176 R CB -0.697 29.375 30.300 -0.381 0.000 0.856 176 R HN 0.330 nan 8.270 nan 0.000 0.436 177 V N 0.401 120.041 119.914 -0.456 0.000 2.295 177 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 177 V C 2.309 177.825 176.094 -0.964 0.000 1.049 177 V CA 2.118 63.996 62.300 -0.703 0.000 1.024 177 V CB -0.405 31.118 31.823 -0.501 0.000 0.648 177 V HN 0.388 nan 8.190 nan 0.000 0.447 178 S N -0.014 115.282 115.700 -0.674 0.000 2.359 178 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 178 S C 1.885 175.613 174.600 -1.453 0.000 1.035 178 S CA 1.540 59.224 58.200 -0.860 0.000 1.018 178 S CB -0.386 62.474 63.200 -0.566 0.000 0.876 178 S HN 0.343 nan 8.310 nan 0.000 0.448 179 L N 1.506 122.031 121.223 -1.162 0.000 2.046 179 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 179 L C 2.573 179.276 176.870 -0.279 0.000 1.077 179 L CA 1.710 56.137 54.840 -0.689 0.000 0.747 179 L CB -1.063 40.826 42.059 -0.283 0.000 0.896 179 L HN 0.296 nan 8.230 nan 0.000 0.432 180 A N -1.029 121.576 122.820 -0.359 0.000 1.902 180 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 180 A C 2.320 179.898 177.584 -0.011 0.000 1.181 180 A CA 1.664 53.590 52.037 -0.184 0.000 0.623 180 A CB -0.977 17.850 19.000 -0.289 0.000 0.818 180 A HN 0.420 nan 8.150 nan 0.000 0.443 181 F N -1.969 117.764 119.950 -0.361 0.000 2.234 181 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 181 F C 2.291 178.085 175.800 -0.011 0.000 1.087 181 F CA 0.060 57.822 58.000 -0.397 0.000 1.340 181 F CB -0.234 38.347 39.000 -0.699 0.000 1.031 181 F HN 0.349 nan 8.300 nan 0.000 0.500 182 W N 0.715 122.056 121.300 0.068 0.000 2.381 182 W HA -0.020 4.640 4.660 -0.000 0.000 0.301 182 W C 2.520 178.958 176.519 -0.135 0.000 1.205 182 W CA 1.034 58.376 57.345 -0.004 0.000 1.285 182 W CB -1.752 27.706 29.460 -0.002 0.000 1.133 182 W HN -0.042 nan 8.180 nan 0.000 0.521 183 G N -0.631 108.089 108.800 -0.133 0.000 2.402 183 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 183 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 183 G C 1.469 176.489 174.900 0.199 0.000 1.162 183 G CA 0.561 45.456 45.100 -0.343 0.000 0.777 183 G HN 0.116 nan 8.290 nan 0.000 0.539 184 F N 1.797 121.805 119.950 0.097 0.000 2.216 184 F HA -0.008 4.519 4.527 -0.000 0.000 0.300 184 F C 2.102 177.917 175.800 0.024 0.000 1.085 184 F CA 1.415 59.470 58.000 0.092 0.000 1.326 184 F CB -0.002 39.094 39.000 0.160 0.000 1.027 184 F HN 0.083 nan 8.300 nan 0.000 0.497 185 D N -0.302 120.187 120.400 0.147 0.000 2.219 185 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 185 D C 2.217 178.551 176.300 0.058 0.000 0.970 185 D CA 0.778 54.773 54.000 -0.007 0.000 0.851 185 D CB -0.062 40.737 40.800 -0.001 0.000 0.943 185 D HN 0.102 nan 8.370 nan 0.000 0.488 186 K N 0.382 120.823 120.400 0.068 0.000 2.062 186 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 186 K C 2.060 178.596 176.600 -0.106 0.000 1.051 186 K CA 0.214 56.532 56.287 0.052 0.000 0.941 186 K CB -0.440 32.120 32.500 0.099 0.000 0.719 186 K HN 0.201 nan 8.250 nan 0.000 0.440 187 I N 2.190 122.590 120.570 -0.283 0.000 2.315 187 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 187 I C 1.836 177.674 176.117 -0.466 0.000 1.117 187 I CA 1.530 62.479 61.300 -0.585 0.000 1.404 187 I CB -0.366 36.892 38.000 -1.237 0.000 1.071 187 I HN 0.089 nan 8.210 nan 0.000 0.419 188 D N 0.521 120.664 120.400 -0.429 0.000 2.097 188 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 188 D C 2.184 178.393 176.300 -0.151 0.000 0.989 188 D CA 1.835 55.638 54.000 -0.329 0.000 0.827 188 D CB -0.238 40.406 40.800 -0.260 0.000 0.966 188 D HN 0.482 nan 8.370 nan 0.000 0.456 189 I N 0.602 121.150 120.570 -0.036 0.000 2.179 189 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 189 I C 2.562 178.582 176.117 -0.161 0.000 1.088 189 I CA 1.158 62.457 61.300 -0.003 0.000 1.357 189 I CB -0.353 37.698 38.000 0.085 0.000 1.051 189 I HN 0.013 nan 8.210 nan 0.000 0.409 190 A N 0.242 122.911 122.820 -0.252 0.000 1.908 190 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 190 A C 2.241 179.595 177.584 -0.384 0.000 1.181 190 A CA 1.726 53.537 52.037 -0.377 0.000 0.627 190 A CB -0.631 18.147 19.000 -0.371 0.000 0.818 190 A HN 0.516 nan 8.150 nan 0.000 0.445 191 Q N -1.362 118.235 119.800 -0.339 0.000 2.230 191 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 191 Q C 1.949 177.784 176.000 -0.276 0.000 0.963 191 Q CA 1.092 56.701 55.803 -0.324 0.000 0.866 191 Q CB -0.174 28.358 28.738 -0.343 0.000 0.931 191 Q HN 0.530 nan 8.270 nan 0.000 0.452 192 M N -0.122 119.340 119.600 -0.230 0.000 2.319 192 M HA -0.037 4.443 4.480 -0.000 0.000 0.265 192 M C 1.982 178.045 176.300 -0.395 0.000 1.068 192 M CA 1.140 56.297 55.300 -0.239 0.000 1.118 192 M CB -0.390 32.211 32.600 0.001 0.000 1.395 192 M HN 0.251 nan 8.290 nan 0.000 0.435 193 I N -0.170 120.214 120.570 -0.309 0.000 2.252 193 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 193 I C 2.571 178.513 176.117 -0.290 0.000 1.102 193 I CA 1.080 62.179 61.300 -0.334 0.000 1.385 193 I CB -0.360 37.267 38.000 -0.620 0.000 1.064 193 I HN 0.256 nan 8.210 nan 0.000 0.414 194 Q N 1.272 120.892 119.800 -0.301 0.000 2.119 194 Q HA -0.192 4.148 4.340 -0.000 0.000 0.201 194 Q C 2.058 177.964 176.000 -0.158 0.000 0.972 194 Q CA 1.591 57.263 55.803 -0.219 0.000 0.847 194 Q CB -0.447 28.143 28.738 -0.247 0.000 0.903 194 Q HN 0.419 nan 8.270 nan 0.000 0.433 195 L N 0.755 121.854 121.223 -0.206 0.000 2.012 195 L HA -0.202 4.137 4.340 -0.000 0.000 0.210 195 L C 2.291 179.073 176.870 -0.147 0.000 1.073 195 L CA 2.456 57.208 54.840 -0.146 0.000 0.748 195 L CB -0.565 41.402 42.059 -0.154 0.000 0.891 195 L HN 0.464 nan 8.230 nan 0.000 0.431 196 E N -0.758 119.235 120.200 -0.344 0.000 2.077 196 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 196 E C 2.307 178.918 176.600 0.017 0.000 0.989 196 E CA 1.133 57.423 56.400 -0.184 0.000 0.800 196 E CB -0.066 29.501 29.700 -0.223 0.000 0.746 196 E HN 0.483 nan 8.360 nan 0.000 0.452 197 R N -0.386 120.129 120.500 0.024 0.000 2.096 197 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 197 R C 2.501 178.870 176.300 0.116 0.000 1.127 197 R CA 1.091 57.276 56.100 0.141 0.000 0.968 197 R CB -0.397 30.014 30.300 0.184 0.000 0.861 197 R HN 0.250 nan 8.270 nan 0.000 0.440 198 G N 0.417 109.261 108.800 0.074 0.000 2.422 198 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 198 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 198 G C 1.180 176.128 174.900 0.080 0.000 1.140 198 G CA 0.115 45.262 45.100 0.079 0.000 0.775 198 G HN 0.233 nan 8.290 nan 0.000 0.545 199 F N 1.258 121.166 119.950 -0.071 0.000 2.113 199 F HA 0.103 4.630 4.527 -0.000 0.000 0.297 199 F C 2.396 178.108 175.800 -0.146 0.000 1.103 199 F CA 0.968 58.922 58.000 -0.078 0.000 1.248 199 F CB -0.268 38.700 39.000 -0.053 0.000 0.999 199 F HN 0.030 nan 8.300 nan 0.000 0.475 200 L N -0.041 121.004 121.223 -0.298 0.000 2.131 200 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 200 L C 2.692 179.200 176.870 -0.602 0.000 1.092 200 L CA 1.088 55.528 54.840 -0.667 0.000 0.759 200 L CB -1.103 40.226 42.059 -1.216 0.000 0.903 200 L HN 0.245 nan 8.230 nan 0.000 0.435 201 A N -0.246 122.397 122.820 -0.296 0.000 2.015 201 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 201 A C 2.308 179.861 177.584 -0.052 0.000 1.163 201 A CA 1.348 53.408 52.037 0.038 0.000 0.646 201 A CB -0.200 18.909 19.000 0.181 0.000 0.806 201 A HN 0.341 nan 8.150 nan 0.000 0.448 202 K N -0.419 119.885 120.400 -0.161 0.000 2.166 202 K HA 0.121 4.441 4.320 -0.000 0.000 0.201 202 K C 1.612 178.079 176.600 -0.221 0.000 1.052 202 K CA 1.322 57.512 56.287 -0.162 0.000 0.969 202 K CB -0.129 32.276 32.500 -0.158 0.000 0.761 202 K HN 0.752 nan 8.250 nan 0.000 0.459 203 I N -2.214 118.135 120.570 -0.369 0.000 3.883 203 I HA 0.131 4.301 4.170 -0.000 0.000 0.326 203 I C -0.240 175.762 176.117 -0.191 0.000 1.283 203 I CA -0.144 60.968 61.300 -0.314 0.000 1.161 203 I CB 0.777 38.493 38.000 -0.474 0.000 1.012 203 I HN -0.316 nan 8.210 nan 0.000 0.421 204 V N 2.936 122.757 119.914 -0.155 0.000 2.419 204 V HA 0.426 4.546 4.120 -0.000 0.000 0.287 204 V C -2.437 173.678 176.094 0.035 0.000 1.017 204 V CA -1.458 60.814 62.300 -0.047 0.000 0.844 204 V CB 1.197 32.996 31.823 -0.040 0.000 1.011 204 V HN 0.047 nan 8.190 nan 0.000 0.429 205 P HA 0.228 nan 4.420 nan 0.000 0.261 205 P C 1.090 178.434 177.300 0.074 0.000 1.183 205 P CA 1.564 64.688 63.100 0.041 0.000 0.761 205 P CB 0.624 32.337 31.700 0.022 0.000 0.785 206 G N 2.787 111.630 108.800 0.072 0.000 2.241 206 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.244 206 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.244 206 G C 0.110 175.059 174.900 0.083 0.000 0.998 206 G CA -0.498 44.639 45.100 0.061 0.000 0.621 206 G HN 0.535 nan 8.290 nan 0.000 0.519 207 F N 2.835 122.779 119.950 -0.011 0.000 2.541 207 F HA 0.480 5.006 4.527 -0.000 0.000 0.378 207 F C 0.364 176.155 175.800 -0.014 0.000 1.068 207 F CA -0.292 57.702 58.000 -0.009 0.000 1.199 207 F CB 0.715 39.711 39.000 -0.007 0.000 1.091 207 F HN 0.055 nan 8.300 nan 0.000 0.555 208 D N 5.588 125.860 120.400 -0.212 0.000 2.317 208 D HA 0.043 4.683 4.640 -0.000 0.000 0.234 208 D C 0.731 176.996 176.300 -0.057 0.000 1.112 208 D CA -0.285 53.657 54.000 -0.096 0.000 0.840 208 D CB 0.978 41.693 40.800 -0.142 0.000 1.078 208 D HN 0.773 nan 8.370 nan 0.000 0.486 209 E N 1.652 121.910 120.200 0.097 0.000 2.511 209 E HA -0.031 4.319 4.350 -0.000 0.000 0.196 209 E C 0.546 177.163 176.600 0.029 0.000 1.066 209 E CA -0.293 56.180 56.400 0.120 0.000 0.871 209 E CB 0.144 29.917 29.700 0.122 0.000 0.863 209 E HN 0.167 nan 8.360 nan 0.000 0.520 210 S N 1.028 116.722 115.700 -0.010 0.000 2.558 210 S HA -0.036 4.433 4.470 -0.000 0.000 0.288 210 S C 1.219 175.805 174.600 -0.022 0.000 1.318 210 S CA 0.359 58.547 58.200 -0.021 0.000 1.056 210 S CB 0.926 64.107 63.200 -0.032 0.000 0.853 210 S HN 0.422 nan 8.310 nan 0.000 0.505 211 T N 2.742 117.293 114.554 -0.005 0.000 3.148 211 T HA 0.177 4.527 4.350 -0.000 0.000 0.253 211 T C 1.845 176.568 174.700 0.039 0.000 1.134 211 T CA 0.525 62.649 62.100 0.039 0.000 1.051 211 T CB -0.401 68.517 68.868 0.083 0.000 0.959 211 T HN 0.711 nan 8.240 nan 0.000 0.525 212 A N 1.702 124.517 122.820 -0.008 0.000 1.884 212 A HA -0.077 4.242 4.320 -0.000 0.000 0.219 212 A C 2.532 180.081 177.584 -0.058 0.000 1.197 212 A CA 2.071 54.088 52.037 -0.033 0.000 0.637 212 A CB -1.301 17.674 19.000 -0.041 0.000 0.827 212 A HN 0.420 nan 8.150 nan 0.000 0.450 213 V N 0.439 120.309 119.914 -0.074 0.000 2.261 213 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 213 V C -0.087 175.947 176.094 -0.100 0.000 1.047 213 V CA 2.503 64.742 62.300 -0.103 0.000 1.015 213 V CB -1.492 30.247 31.823 -0.139 0.000 0.642 213 V HN 0.409 nan 8.190 nan 0.000 0.446 214 P HA -0.163 nan 4.420 nan 0.000 0.217 214 P C 1.641 178.901 177.300 -0.067 0.000 1.150 214 P CA 1.429 64.522 63.100 -0.012 0.000 0.832 214 P CB -0.003 31.749 31.700 0.087 0.000 0.787 215 K N -0.149 120.157 120.400 -0.157 0.000 2.097 215 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 215 K C 1.993 178.415 176.600 -0.296 0.000 1.050 215 K CA 1.345 57.288 56.287 -0.573 0.000 0.938 215 K CB -0.561 31.710 32.500 -0.381 0.000 0.718 215 K HN -0.046 nan 8.250 nan 0.000 0.442 216 A N 0.870 123.597 122.820 -0.155 0.000 1.969 216 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 216 A C 1.931 179.473 177.584 -0.070 0.000 1.169 216 A CA 1.746 53.721 52.037 -0.103 0.000 0.635 216 A CB -0.458 18.492 19.000 -0.083 0.000 0.810 216 A HN 0.450 nan 8.150 nan 0.000 0.445 217 E N -0.461 119.708 120.200 -0.053 0.000 2.047 217 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 217 E C 1.844 178.523 176.600 0.132 0.000 0.987 217 E CA 1.427 57.844 56.400 0.027 0.000 0.799 217 E CB -0.474 29.226 29.700 -0.000 0.000 0.752 217 E HN 0.720 nan 8.360 nan 0.000 0.449 218 W N 1.134 122.349 121.300 -0.141 0.000 2.355 218 W HA -0.199 4.461 4.660 -0.000 0.000 0.309 218 W C 1.823 178.275 176.519 -0.111 0.000 1.206 218 W CA 2.722 59.978 57.345 -0.148 0.000 1.284 218 W CB -0.601 28.607 29.460 -0.419 0.000 1.145 218 W HN 0.292 nan 8.180 nan 0.000 0.502 219 T N -1.575 112.878 114.554 -0.168 0.000 2.985 219 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 219 T C 0.959 175.557 174.700 -0.170 0.000 1.076 219 T CA 1.483 63.448 62.100 -0.225 0.000 1.135 219 T CB -0.426 68.369 68.868 -0.122 0.000 0.890 219 T HN 0.110 nan 8.240 nan 0.000 0.480 220 N N 0.318 118.953 118.700 -0.108 0.000 2.143 220 N HA 0.346 5.086 4.740 -0.000 0.000 0.222 220 N C 0.776 176.261 175.510 -0.041 0.000 1.264 220 N CA 0.028 53.032 53.050 -0.075 0.000 0.897 220 N CB 0.848 39.299 38.487 -0.060 0.000 1.092 220 N HN 0.508 nan 8.380 nan 0.000 0.516 221 G N 0.029 108.823 108.800 -0.009 0.000 2.621 221 G HA2 0.103 4.062 3.960 -0.000 0.000 0.271 221 G HA3 0.103 4.062 3.960 -0.000 0.000 0.271 221 G C 0.540 175.462 174.900 0.037 0.000 1.236 221 G CA -0.108 45.018 45.100 0.042 0.000 0.958 221 G HN -0.016 nan 8.290 nan 0.000 0.512 222 E N -0.937 119.295 120.200 0.053 0.000 2.244 222 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 222 E C 2.872 179.492 176.600 0.034 0.000 0.939 222 E CA 0.143 56.559 56.400 0.027 0.000 0.884 222 E CB -0.314 29.393 29.700 0.012 0.000 0.850 222 E HN 0.194 nan 8.360 nan 0.000 0.481 223 V N 0.743 120.676 119.914 0.033 0.000 2.324 223 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 223 V C 1.512 177.602 176.094 -0.007 0.000 1.060 223 V CA 1.760 64.012 62.300 -0.080 0.000 1.042 223 V CB -0.513 31.177 31.823 -0.221 0.000 0.650 223 V HN 0.286 nan 8.190 nan 0.000 0.450 224 Y N -1.021 119.428 120.300 0.249 0.000 2.555 224 Y HA 0.195 4.745 4.550 -0.000 0.000 0.259 224 Y C 1.992 177.844 175.900 -0.081 0.000 1.179 224 Y CA -0.033 58.214 58.100 0.245 0.000 1.230 224 Y CB 0.049 38.766 38.460 0.428 0.000 1.146 224 Y HN 0.125 nan 8.280 nan 0.000 0.526 225 K N 0.338 120.756 120.400 0.030 0.000 1.987 225 K HA -0.202 4.117 4.320 -0.000 0.000 0.216 225 K C 2.000 178.526 176.600 -0.124 0.000 1.051 225 K CA 2.116 58.345 56.287 -0.096 0.000 0.942 225 K CB -0.188 32.279 32.500 -0.056 0.000 0.722 225 K HN 0.135 nan 8.250 nan 0.000 0.444 226 S N 0.180 115.846 115.700 -0.058 0.000 2.423 226 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 226 S C 1.846 176.382 174.600 -0.107 0.000 1.014 226 S CA 0.914 59.074 58.200 -0.067 0.000 0.965 226 S CB -0.139 63.045 63.200 -0.026 0.000 0.785 226 S HN 0.517 nan 8.310 nan 0.000 0.495 227 A N 2.012 124.762 122.820 -0.117 0.000 1.877 227 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 227 A C 2.061 179.589 177.584 -0.095 0.000 1.186 227 A CA 1.599 53.539 52.037 -0.161 0.000 0.620 227 A CB -0.550 18.432 19.000 -0.030 0.000 0.822 227 A HN 0.457 nan 8.150 nan 0.000 0.443 228 R N -0.256 120.016 120.500 -0.380 0.000 2.096 228 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 228 R C 1.925 178.092 176.300 -0.221 0.000 1.127 228 R CA 1.460 57.203 56.100 -0.595 0.000 0.968 228 R CB -0.413 29.144 30.300 -1.239 0.000 0.861 228 R HN 0.520 nan 8.270 nan 0.000 0.440 229 L N 0.208 121.315 121.223 -0.193 0.000 2.083 229 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 229 L C 2.709 179.540 176.870 -0.065 0.000 1.083 229 L CA 1.289 56.064 54.840 -0.110 0.000 0.752 229 L CB -0.565 41.440 42.059 -0.090 0.000 0.899 229 L HN 0.340 nan 8.230 nan 0.000 0.433 230 A N -0.373 122.382 122.820 -0.108 0.000 1.898 230 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 230 A C 2.329 179.750 177.584 -0.271 0.000 1.181 230 A CA 1.511 53.459 52.037 -0.149 0.000 0.620 230 A CB -0.719 18.079 19.000 -0.336 0.000 0.819 230 A HN 0.175 nan 8.150 nan 0.000 0.442 231 V N 0.194 119.957 119.914 -0.253 0.000 2.343 231 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 231 V C 2.387 178.513 176.094 0.054 0.000 1.051 231 V CA 2.279 64.512 62.300 -0.111 0.000 1.036 231 V CB -0.856 31.083 31.823 0.193 0.000 0.654 231 V HN 0.636 nan 8.190 nan 0.000 0.451 232 E N 0.191 120.432 120.200 0.069 0.000 2.110 232 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 232 E C 2.288 178.881 176.600 -0.011 0.000 0.988 232 E CA 1.255 57.674 56.400 0.032 0.000 0.804 232 E CB -0.442 29.241 29.700 -0.028 0.000 0.745 232 E HN 0.662 nan 8.360 nan 0.000 0.458 233 G N 1.125 109.945 108.800 0.033 0.000 2.414 233 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 233 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 233 G C 1.569 176.518 174.900 0.082 0.000 1.188 233 G CA 0.338 45.529 45.100 0.151 0.000 0.783 233 G HN 0.073 nan 8.290 nan 0.000 0.537 234 L N -0.932 120.153 121.223 -0.231 0.000 2.042 234 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 234 L C 2.641 179.387 176.870 -0.206 0.000 1.076 234 L CA 1.384 55.893 54.840 -0.552 0.000 0.749 234 L CB -0.343 41.272 42.059 -0.740 0.000 0.893 234 L HN 0.455 nan 8.230 nan 0.000 0.432 235 W N 0.706 121.835 121.300 -0.285 0.000 2.418 235 W HA -0.130 4.530 4.660 -0.000 0.000 0.319 235 W C 2.312 178.694 176.519 -0.229 0.000 1.183 235 W CA 1.187 58.384 57.345 -0.246 0.000 1.327 235 W CB -0.373 28.972 29.460 -0.192 0.000 1.163 235 W HN 0.081 nan 8.180 nan 0.000 0.479 236 Q N -0.057 119.613 119.800 -0.216 0.000 2.356 236 Q HA 0.049 4.389 4.340 -0.000 0.000 0.205 236 Q C 1.440 177.322 176.000 -0.196 0.000 0.901 236 Q CA 0.716 56.295 55.803 -0.372 0.000 0.938 236 Q CB 0.374 28.767 28.738 -0.576 0.000 1.081 236 Q HN 0.542 nan 8.270 nan 0.000 0.517 237 E N 0.069 120.246 120.200 -0.038 0.000 2.476 237 E HA 0.108 4.458 4.350 -0.000 0.000 0.199 237 E C -0.219 176.512 176.600 0.217 0.000 1.021 237 E CA -0.034 56.441 56.400 0.125 0.000 0.907 237 E CB 1.206 30.991 29.700 0.143 0.000 0.974 237 E HN -0.079 nan 8.360 nan 0.000 0.489 238 V N 1.547 121.511 119.914 0.084 0.000 2.370 238 V HA 0.145 4.265 4.120 -0.000 0.000 0.279 238 V C -0.197 175.905 176.094 0.013 0.000 1.029 238 V CA -0.124 62.233 62.300 0.095 0.000 0.870 238 V CB 0.793 32.589 31.823 -0.045 0.000 0.984 238 V HN 0.146 nan 8.190 nan 0.000 0.451 239 F N 1.129 121.083 119.950 0.007 0.000 2.678 239 F HA 0.302 4.829 4.527 -0.000 0.000 0.305 239 F C 0.922 176.750 175.800 0.047 0.000 1.090 239 F CA -0.356 57.660 58.000 0.026 0.000 1.272 239 F CB 0.566 39.582 39.000 0.027 0.000 1.060 239 F HN 0.441 nan 8.300 nan 0.000 0.576 240 D N 0.658 121.143 120.400 0.141 0.000 2.373 240 D HA -0.013 4.627 4.640 -0.000 0.000 0.227 240 D C 1.228 177.517 176.300 -0.018 0.000 1.091 240 D CA -0.564 53.470 54.000 0.058 0.000 0.840 240 D CB 0.599 41.386 40.800 -0.022 0.000 1.060 240 D HN 0.307 nan 8.370 nan 0.000 0.502 241 W N 4.386 125.678 121.300 -0.014 0.000 2.364 241 W HA -0.147 4.513 4.660 -0.000 0.000 0.281 241 W C 0.457 176.979 176.519 0.005 0.000 1.219 241 W CA 0.148 57.469 57.345 -0.039 0.000 1.220 241 W CB -0.727 28.709 29.460 -0.039 0.000 1.127 241 W HN 0.285 nan 8.180 nan 0.000 0.556 242 N N 1.189 119.599 118.700 -0.485 0.000 2.290 242 N HA -0.146 4.593 4.740 -0.000 0.000 0.179 242 N C 1.770 177.093 175.510 -0.312 0.000 1.016 242 N CA 1.459 54.359 53.050 -0.251 0.000 0.871 242 N CB -0.477 37.891 38.487 -0.199 0.000 0.987 242 N HN 0.409 nan 8.380 nan 0.000 0.431 243 E N 0.758 120.471 120.200 -0.811 0.000 2.110 243 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 243 E C 1.839 178.056 176.600 -0.639 0.000 0.988 243 E CA 0.922 56.462 56.400 -1.434 0.000 0.804 243 E CB 0.054 28.857 29.700 -1.496 0.000 0.745 243 E HN 0.099 nan 8.360 nan 0.000 0.458 244 S N -0.194 115.262 115.700 -0.406 0.000 2.343 244 S HA -0.155 4.315 4.470 -0.000 0.000 0.219 244 S C 2.082 176.505 174.600 -0.295 0.000 1.033 244 S CA 1.469 59.461 58.200 -0.346 0.000 1.014 244 S CB -0.375 62.684 63.200 -0.235 0.000 0.915 244 S HN 0.436 nan 8.310 nan 0.000 0.435 245 A N 0.532 123.302 122.820 -0.084 0.000 1.902 245 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 245 A C 2.047 179.649 177.584 0.030 0.000 1.181 245 A CA 1.691 53.813 52.037 0.142 0.000 0.623 245 A CB -1.136 18.216 19.000 0.587 0.000 0.818 245 A HN 0.691 nan 8.150 nan 0.000 0.443 246 F N 1.365 121.105 119.950 -0.350 0.000 2.075 246 F HA -0.162 4.364 4.527 -0.000 0.000 0.297 246 F C 2.556 178.197 175.800 -0.265 0.000 1.113 246 F CA 2.124 59.796 58.000 -0.547 0.000 1.218 246 F CB -0.381 38.254 39.000 -0.609 0.000 0.984 246 F HN 0.193 nan 8.300 nan 0.000 0.472 247 S N -0.158 115.408 115.700 -0.223 0.000 2.402 247 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 247 S C 2.156 176.503 174.600 -0.422 0.000 1.021 247 S CA 1.155 59.151 58.200 -0.340 0.000 0.974 247 S CB -0.531 62.291 63.200 -0.630 0.000 0.800 247 S HN 0.263 nan 8.310 nan 0.000 0.484 248 V N 1.770 121.411 119.914 -0.456 0.000 2.244 248 V HA -0.156 3.964 4.120 -0.000 0.000 0.244 248 V C 2.197 178.070 176.094 -0.368 0.000 1.042 248 V CA 1.619 63.666 62.300 -0.423 0.000 1.006 248 V CB -0.587 30.880 31.823 -0.594 0.000 0.641 248 V HN 0.557 nan 8.190 nan 0.000 0.446 249 H N -0.393 118.563 119.070 -0.190 0.000 2.448 249 H HA 0.235 4.791 4.556 -0.000 0.000 0.292 249 H C 1.967 177.096 175.328 -0.331 0.000 1.035 249 H CA 1.337 57.261 56.048 -0.207 0.000 1.349 249 H CB 0.063 29.649 29.762 -0.293 0.000 1.425 249 H HN 0.464 nan 8.280 nan 0.000 0.539 250 A N 0.495 123.065 122.820 -0.417 0.000 2.387 250 A HA 0.357 4.677 4.320 -0.000 0.000 0.234 250 A C 1.462 178.811 177.584 -0.391 0.000 1.253 250 A CA 0.078 51.761 52.037 -0.591 0.000 0.894 250 A CB 0.365 18.933 19.000 -0.720 0.000 0.963 250 A HN 0.139 nan 8.150 nan 0.000 0.508 251 V N -2.686 117.045 119.914 -0.304 0.000 4.478 251 V HA 0.031 4.151 4.120 -0.000 0.000 0.161 251 V C 1.646 177.619 176.094 -0.201 0.000 1.207 251 V CA 0.572 62.766 62.300 -0.177 0.000 1.271 251 V CB -1.207 30.593 31.823 -0.038 0.000 1.593 251 V HN 0.433 nan 8.190 nan 0.000 0.573 252 Y N 1.629 121.813 120.300 -0.194 0.000 2.070 252 Y HA -0.287 4.263 4.550 -0.000 0.000 0.280 252 Y C 2.363 178.272 175.900 0.015 0.000 1.148 252 Y CA 2.736 60.780 58.100 -0.093 0.000 1.125 252 Y CB -0.075 38.316 38.460 -0.115 0.000 0.975 252 Y HN 0.467 nan 8.280 nan 0.000 0.492 253 D N -0.283 120.083 120.400 -0.056 0.000 2.224 253 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 253 D C 1.997 178.329 176.300 0.054 0.000 0.965 253 D CA 1.084 55.088 54.000 0.006 0.000 0.852 253 D CB -0.240 40.688 40.800 0.213 0.000 0.947 253 D HN 0.442 nan 8.370 nan 0.000 0.494 254 A N -0.604 122.236 122.820 0.033 0.000 2.066 254 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 254 A C 2.018 179.563 177.584 -0.065 0.000 1.157 254 A CA 0.729 52.813 52.037 0.079 0.000 0.670 254 A CB -0.179 18.696 19.000 -0.208 0.000 0.804 254 A HN 0.314 nan 8.150 nan 0.000 0.453 255 L N -3.412 117.684 121.223 -0.212 0.000 2.630 255 L HA 0.208 4.547 4.340 -0.000 0.000 0.180 255 L C 2.212 179.012 176.870 -0.117 0.000 1.221 255 L CA 0.548 55.258 54.840 -0.217 0.000 0.853 255 L CB -0.676 41.134 42.059 -0.414 0.000 1.172 255 L HN 0.351 nan 8.230 nan 0.000 0.508 256 F N 1.266 121.018 119.950 -0.330 0.000 2.075 256 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 256 F C 2.144 177.835 175.800 -0.181 0.000 1.113 256 F CA 1.757 59.583 58.000 -0.291 0.000 1.218 256 F CB -0.693 37.975 39.000 -0.553 0.000 0.984 256 F HN 0.027 nan 8.300 nan 0.000 0.472 257 G N -0.224 108.451 108.800 -0.208 0.000 2.459 257 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.217 257 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.217 257 G C 1.518 176.296 174.900 -0.204 0.000 1.183 257 G CA 0.799 45.853 45.100 -0.077 0.000 0.776 257 G HN 0.349 nan 8.290 nan 0.000 0.552 258 Q N -0.487 119.153 119.800 -0.266 0.000 2.124 258 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 258 Q C 2.246 178.126 176.000 -0.199 0.000 0.977 258 Q CA 0.900 56.519 55.803 -0.306 0.000 0.850 258 Q CB -0.484 28.077 28.738 -0.294 0.000 0.901 258 Q HN 0.555 nan 8.270 nan 0.000 0.429 259 F N 0.836 120.621 119.950 -0.275 0.000 2.075 259 F HA -0.215 4.312 4.527 -0.000 0.000 0.297 259 F C 2.228 177.866 175.800 -0.270 0.000 1.113 259 F CA 1.086 58.954 58.000 -0.220 0.000 1.218 259 F CB -0.329 38.541 39.000 -0.217 0.000 0.984 259 F HN -0.191 nan 8.300 nan 0.000 0.472 260 V N 1.064 120.658 119.914 -0.533 0.000 2.233 260 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 260 V C 2.546 178.515 176.094 -0.208 0.000 1.050 260 V CA 2.443 64.362 62.300 -0.635 0.000 1.010 260 V CB -0.713 30.471 31.823 -1.066 0.000 0.637 260 V HN 0.281 nan 8.190 nan 0.000 0.444 261 R N -0.598 119.758 120.500 -0.241 0.000 2.070 261 R HA -0.137 4.203 4.340 -0.000 0.000 0.233 261 R C 2.572 178.834 176.300 -0.064 0.000 1.137 261 R CA 1.836 57.908 56.100 -0.048 0.000 0.945 261 R CB -0.348 29.953 30.300 0.001 0.000 0.845 261 R HN 0.382 nan 8.270 nan 0.000 0.430 262 R N 0.368 120.781 120.500 -0.146 0.000 2.090 262 R HA -0.033 4.307 4.340 -0.000 0.000 0.219 262 R C 1.427 177.617 176.300 -0.184 0.000 1.100 262 R CA 0.877 56.892 56.100 -0.141 0.000 0.991 262 R CB 0.362 30.583 30.300 -0.132 0.000 0.893 262 R HN 0.094 nan 8.270 nan 0.000 0.443 263 E N -0.780 119.227 120.200 -0.320 0.000 2.474 263 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 263 E C 0.778 177.142 176.600 -0.393 0.000 1.041 263 E CA 0.385 56.537 56.400 -0.413 0.000 0.874 263 E CB 0.294 29.611 29.700 -0.638 0.000 0.914 263 E HN 0.270 nan 8.360 nan 0.000 0.498 264 F N -0.746 118.930 119.950 -0.456 0.000 2.515 264 F HA 0.130 4.656 4.527 -0.000 0.000 0.267 264 F C 1.669 177.289 175.800 -0.301 0.000 0.923 264 F CA 0.165 57.952 58.000 -0.355 0.000 1.107 264 F CB -0.320 38.450 39.000 -0.382 0.000 1.175 264 F HN -0.195 nan 8.300 nan 0.000 0.742 265 F N 1.056 121.133 119.950 0.211 0.000 2.084 265 F HA -0.152 4.375 4.527 -0.000 0.000 0.296 265 F C 2.603 178.349 175.800 -0.090 0.000 1.111 265 F CA 1.738 59.805 58.000 0.112 0.000 1.224 265 F CB -0.900 38.042 39.000 -0.097 0.000 0.991 265 F HN 0.094 nan 8.300 nan 0.000 0.471 266 Q N 0.628 120.435 119.800 0.012 0.000 2.124 266 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 266 Q C 2.234 178.169 176.000 -0.108 0.000 0.977 266 Q CA 1.541 57.306 55.803 -0.064 0.000 0.850 266 Q CB -0.210 28.480 28.738 -0.079 0.000 0.901 266 Q HN 0.268 nan 8.270 nan 0.000 0.429 267 R N -0.950 119.459 120.500 -0.152 0.000 2.093 267 R HA 0.030 4.369 4.340 -0.000 0.000 0.224 267 R C 1.756 177.904 176.300 -0.253 0.000 1.101 267 R CA 1.108 57.096 56.100 -0.187 0.000 0.979 267 R CB 0.045 30.230 30.300 -0.191 0.000 0.877 267 R HN 0.335 nan 8.270 nan 0.000 0.441 268 L N -0.566 120.447 121.223 -0.350 0.000 2.408 268 L HA 0.212 4.551 4.340 -0.000 0.000 0.215 268 L C 2.497 179.013 176.870 -0.590 0.000 1.081 268 L CA 0.465 55.023 54.840 -0.470 0.000 0.840 268 L CB -0.283 41.395 42.059 -0.635 0.000 1.002 268 L HN 0.193 nan 8.230 nan 0.000 0.468 269 A N 1.458 123.987 122.820 -0.484 0.000 1.892 269 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 269 A C -0.089 177.281 177.584 -0.357 0.000 1.188 269 A CA 1.913 53.660 52.037 -0.485 0.000 0.631 269 A CB -1.811 17.240 19.000 0.084 0.000 0.822 269 A HN 0.244 nan 8.150 nan 0.000 0.447 270 P HA -0.177 nan 4.420 nan 0.000 0.216 270 P C 1.285 178.445 177.300 -0.233 0.000 1.153 270 P CA 1.428 64.429 63.100 -0.164 0.000 0.858 270 P CB -0.180 31.438 31.700 -0.137 0.000 0.789 271 R N -1.919 118.366 120.500 -0.359 0.000 2.249 271 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 271 R C 0.919 176.821 176.300 -0.663 0.000 1.121 271 R CA 0.955 56.750 56.100 -0.508 0.000 0.997 271 R CB -0.599 29.313 30.300 -0.646 0.000 0.867 271 R HN 0.294 nan 8.270 nan 0.000 0.465 272 F N -0.515 119.168 119.950 -0.446 0.000 2.668 272 F HA 0.296 4.823 4.527 -0.000 0.000 0.301 272 F C 1.165 176.866 175.800 -0.165 0.000 1.106 272 F CA -0.019 57.777 58.000 -0.340 0.000 1.289 272 F CB 1.052 39.711 39.000 -0.568 0.000 1.006 272 F HN 0.058 nan 8.300 nan 0.000 0.535 273 G N 1.442 110.229 108.800 -0.023 0.000 2.246 273 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.273 273 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.273 273 G C -0.486 174.490 174.900 0.126 0.000 1.055 273 G CA 0.295 45.423 45.100 0.046 0.000 0.851 273 G HN 0.378 nan 8.290 nan 0.000 0.500 274 D N -0.263 120.197 120.400 0.101 0.000 2.472 274 D HA 0.373 5.012 4.640 -0.000 0.000 0.234 274 D C 1.005 177.410 176.300 0.176 0.000 1.088 274 D CA -0.887 53.239 54.000 0.209 0.000 0.882 274 D CB 0.092 41.072 40.800 0.301 0.000 1.037 274 D HN 0.022 nan 8.370 nan 0.000 0.520 275 N N 3.014 121.855 118.700 0.235 0.000 2.299 275 N HA -0.012 4.728 4.740 -0.000 0.000 0.187 275 N C 1.396 177.035 175.510 0.216 0.000 1.099 275 N CA -0.074 53.103 53.050 0.212 0.000 0.867 275 N CB 0.589 39.237 38.487 0.269 0.000 0.974 275 N HN 0.392 nan 8.380 nan 0.000 0.477 276 L N 1.162 122.508 121.223 0.204 0.000 2.007 276 L HA -0.007 4.333 4.340 -0.000 0.000 0.205 276 L C 1.967 178.978 176.870 0.234 0.000 1.073 276 L CA 1.849 56.752 54.840 0.105 0.000 0.744 276 L CB -1.140 40.926 42.059 0.013 0.000 0.898 276 L HN -0.026 nan 8.230 nan 0.000 0.435 277 T N 0.538 115.234 114.554 0.236 0.000 2.720 277 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 277 T C -0.553 174.195 174.700 0.079 0.000 1.037 277 T CA 1.882 64.081 62.100 0.165 0.000 1.144 277 T CB -1.191 67.680 68.868 0.005 0.000 0.864 277 T HN 0.297 nan 8.240 nan 0.000 0.444 278 P HA -0.031 nan 4.420 nan 0.000 0.220 278 P C 1.186 178.428 177.300 -0.097 0.000 1.148 278 P CA 0.610 63.689 63.100 -0.035 0.000 0.803 278 P CB -0.171 31.515 31.700 -0.023 0.000 0.782 279 F N -0.741 119.037 119.950 -0.287 0.000 2.126 279 F HA -0.197 4.329 4.527 -0.000 0.000 0.299 279 F C 1.781 177.245 175.800 -0.560 0.000 1.096 279 F CA 1.675 59.311 58.000 -0.606 0.000 1.255 279 F CB -0.643 37.658 39.000 -1.164 0.000 0.997 279 F HN -0.181 nan 8.300 nan 0.000 0.479 280 F N -0.072 119.888 119.950 0.017 0.000 2.234 280 F HA -0.030 4.497 4.527 -0.000 0.000 0.296 280 F C 2.253 178.018 175.800 -0.059 0.000 1.089 280 F CA 0.830 58.836 58.000 0.009 0.000 1.343 280 F CB -0.525 38.587 39.000 0.186 0.000 1.040 280 F HN -0.116 nan 8.300 nan 0.000 0.498 281 I N 0.153 120.779 120.570 0.093 0.000 2.454 281 I HA -0.282 3.887 4.170 -0.000 0.000 0.254 281 I C 1.904 177.969 176.117 -0.086 0.000 1.156 281 I CA 0.799 62.115 61.300 0.027 0.000 1.433 281 I CB -0.477 37.474 38.000 -0.081 0.000 1.082 281 I HN 0.167 nan 8.210 nan 0.000 0.432 282 N N 0.878 119.461 118.700 -0.196 0.000 2.104 282 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 282 N C 1.841 177.172 175.510 -0.298 0.000 1.024 282 N CA 1.370 54.268 53.050 -0.253 0.000 0.853 282 N CB -0.250 38.012 38.487 -0.375 0.000 1.008 282 N HN 0.491 nan 8.380 nan 0.000 0.424 283 Q N 0.190 119.748 119.800 -0.402 0.000 2.046 283 Q HA 0.033 4.373 4.340 -0.000 0.000 0.200 283 Q C 2.126 177.628 176.000 -0.831 0.000 0.975 283 Q CA 1.425 56.848 55.803 -0.634 0.000 0.836 283 Q CB -0.145 28.253 28.738 -0.566 0.000 0.896 283 Q HN 0.383 nan 8.270 nan 0.000 0.428 284 A N 0.874 123.465 122.820 -0.382 0.000 1.908 284 A HA -0.225 4.094 4.320 -0.000 0.000 0.218 284 A C 2.046 179.649 177.584 0.031 0.000 1.181 284 A CA 1.298 53.264 52.037 -0.118 0.000 0.627 284 A CB -0.334 18.746 19.000 0.133 0.000 0.818 284 A HN 0.238 nan 8.150 nan 0.000 0.445 285 Q N -0.640 119.160 119.800 0.000 0.000 2.172 285 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 285 Q C 2.169 178.254 176.000 0.143 0.000 0.964 285 Q CA 1.825 57.685 55.803 0.095 0.000 0.855 285 Q CB -1.065 27.685 28.738 0.019 0.000 0.918 285 Q HN 0.661 nan 8.270 nan 0.000 0.444 286 T N 0.762 115.326 114.554 0.016 0.000 2.708 286 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 286 T C 1.766 176.625 174.700 0.266 0.000 1.037 286 T CA 1.137 63.287 62.100 0.083 0.000 1.146 286 T CB -0.394 68.472 68.868 -0.003 0.000 0.865 286 T HN 0.398 nan 8.240 nan 0.000 0.435 287 Y N -0.243 120.135 120.300 0.130 0.000 2.181 287 Y HA -0.115 4.435 4.550 -0.000 0.000 0.288 287 Y C 2.320 178.315 175.900 0.159 0.000 1.146 287 Y CA 0.538 58.724 58.100 0.144 0.000 1.164 287 Y CB -0.382 38.169 38.460 0.152 0.000 0.982 287 Y HN 0.148 nan 8.280 nan 0.000 0.515 288 F N 1.568 121.665 119.950 0.246 0.000 2.095 288 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 288 F C 2.373 178.258 175.800 0.142 0.000 1.104 288 F CA 1.561 59.669 58.000 0.180 0.000 1.232 288 F CB -0.309 38.788 39.000 0.161 0.000 0.987 288 F HN -0.023 nan 8.300 nan 0.000 0.475 289 Q N 0.394 120.346 119.800 0.253 0.000 2.167 289 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 289 Q C 2.490 178.515 176.000 0.042 0.000 0.970 289 Q CA 1.585 57.471 55.803 0.138 0.000 0.855 289 Q CB -0.441 28.413 28.738 0.193 0.000 0.911 289 Q HN 0.546 nan 8.270 nan 0.000 0.438 290 I N 0.387 121.010 120.570 0.088 0.000 2.202 290 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 290 I C 2.279 178.421 176.117 0.042 0.000 1.091 290 I CA 1.013 62.370 61.300 0.094 0.000 1.368 290 I CB -0.365 37.730 38.000 0.159 0.000 1.058 290 I HN 0.059 nan 8.210 nan 0.000 0.410 291 A N 0.618 123.402 122.820 -0.060 0.000 1.933 291 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 291 A C 2.362 179.666 177.584 -0.467 0.000 1.175 291 A CA 1.924 53.759 52.037 -0.336 0.000 0.628 291 A CB -0.579 18.061 19.000 -0.600 0.000 0.814 291 A HN 0.365 nan 8.150 nan 0.000 0.444 292 K N -0.368 119.794 120.400 -0.396 0.000 2.074 292 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 292 K C 2.194 178.728 176.600 -0.109 0.000 1.048 292 K CA 1.937 58.058 56.287 -0.278 0.000 0.926 292 K CB -0.246 32.126 32.500 -0.215 0.000 0.713 292 K HN 0.654 nan 8.250 nan 0.000 0.444 293 Q N -0.768 119.017 119.800 -0.026 0.000 2.135 293 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 293 Q C 2.144 178.231 176.000 0.146 0.000 0.981 293 Q CA 1.507 57.350 55.803 0.066 0.000 0.856 293 Q CB -0.179 28.613 28.738 0.090 0.000 0.902 293 Q HN 0.555 nan 8.270 nan 0.000 0.425 294 G N -0.068 108.856 108.800 0.206 0.000 2.394 294 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 294 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 294 G C 1.492 176.635 174.900 0.406 0.000 1.165 294 G CA 0.596 45.993 45.100 0.495 0.000 0.784 294 G HN 0.193 nan 8.290 nan 0.000 0.535 295 V N 0.571 120.465 119.914 -0.034 0.000 2.343 295 V HA -0.238 3.881 4.120 -0.000 0.000 0.247 295 V C 2.893 178.990 176.094 0.006 0.000 1.051 295 V CA 2.165 64.391 62.300 -0.122 0.000 1.036 295 V CB -0.534 31.064 31.823 -0.374 0.000 0.654 295 V HN 0.420 nan 8.190 nan 0.000 0.451 296 Q N -0.450 119.345 119.800 -0.008 0.000 2.079 296 Q HA -0.250 4.090 4.340 -0.000 0.000 0.200 296 Q C 2.081 178.123 176.000 0.070 0.000 0.974 296 Q CA 1.956 57.757 55.803 -0.004 0.000 0.840 296 Q CB -0.219 28.618 28.738 0.166 0.000 0.898 296 Q HN 0.760 nan 8.270 nan 0.000 0.430 297 D N 0.157 120.652 120.400 0.159 0.000 2.097 297 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 297 D C 1.773 178.175 176.300 0.170 0.000 0.989 297 D CA 0.711 54.840 54.000 0.216 0.000 0.827 297 D CB 0.067 41.055 40.800 0.313 0.000 0.966 297 D HN 0.092 nan 8.370 nan 0.000 0.456 298 L N -0.474 120.779 121.223 0.050 0.000 1.988 298 L HA -0.105 4.234 4.340 -0.000 0.000 0.207 298 L C 1.783 178.430 176.870 -0.371 0.000 1.071 298 L CA 1.727 56.400 54.840 -0.278 0.000 0.744 298 L CB -1.059 40.586 42.059 -0.690 0.000 0.893 298 L HN 0.217 nan 8.230 nan 0.000 0.433 299 Y N -2.202 118.071 120.300 -0.045 0.000 2.395 299 Y HA -0.138 4.412 4.550 -0.000 0.000 0.293 299 Y C 1.883 177.772 175.900 -0.018 0.000 1.123 299 Y CA 1.646 59.697 58.100 -0.081 0.000 1.227 299 Y CB -0.223 38.184 38.460 -0.089 0.000 1.012 299 Y HN 0.231 nan 8.280 nan 0.000 0.552 300 Y N -1.866 118.588 120.300 0.256 0.000 2.351 300 Y HA -0.042 4.508 4.550 -0.000 0.000 0.291 300 Y C 2.387 178.353 175.900 0.110 0.000 1.153 300 Y CA 0.169 58.376 58.100 0.177 0.000 1.193 300 Y CB -0.464 38.092 38.460 0.159 0.000 1.187 300 Y HN -0.042 nan 8.280 nan 0.000 0.524 301 N N 0.284 119.131 118.700 0.246 0.000 2.084 301 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 301 N C 1.500 177.070 175.510 0.099 0.000 1.030 301 N CA 1.847 54.988 53.050 0.152 0.000 0.849 301 N CB -0.138 38.429 38.487 0.133 0.000 1.012 301 N HN 0.297 nan 8.380 nan 0.000 0.423 302 C N 0.009 119.355 119.300 0.077 0.000 2.564 302 C HA 0.166 4.626 4.460 -0.000 0.000 0.281 302 C C 2.728 177.718 174.990 -0.001 0.000 1.314 302 C CA -0.035 58.999 59.018 0.026 0.000 1.706 302 C CB -0.998 26.752 27.740 0.016 0.000 2.109 302 C HN 0.425 nan 8.230 nan 0.000 0.502 303 L N 0.750 121.975 121.223 0.003 0.000 2.189 303 L HA 0.173 4.513 4.340 -0.000 0.000 0.199 303 L C 2.798 179.719 176.870 0.085 0.000 1.074 303 L CA 1.538 56.382 54.840 0.007 0.000 0.783 303 L CB -1.306 40.754 42.059 0.000 0.000 0.955 303 L HN 0.430 nan 8.230 nan 0.000 0.460 304 G N -0.533 108.361 108.800 0.157 0.000 2.470 304 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.220 304 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.220 304 G C 0.673 175.651 174.900 0.130 0.000 1.121 304 G CA 0.731 45.938 45.100 0.178 0.000 0.766 304 G HN 0.290 nan 8.290 nan 0.000 0.553 305 D N 0.001 120.471 120.400 0.117 0.000 2.462 305 D HA 0.095 4.734 4.640 -0.000 0.000 0.221 305 D C 0.097 176.431 176.300 0.058 0.000 1.173 305 D CA -0.408 53.640 54.000 0.081 0.000 0.831 305 D CB 0.239 41.089 40.800 0.083 0.000 1.001 305 D HN 0.228 nan 8.370 nan 0.000 0.499 306 D N 2.224 122.663 120.400 0.065 0.000 2.531 306 D HA -0.052 4.588 4.640 -0.000 0.000 0.239 306 D C -1.101 175.219 176.300 0.034 0.000 1.144 306 D CA -1.004 53.031 54.000 0.058 0.000 0.869 306 D CB 1.882 42.748 40.800 0.111 0.000 1.160 306 D HN -0.005 nan 8.370 nan 0.000 0.484 307 P HA -0.166 nan 4.420 nan 0.000 0.218 307 P C 0.885 178.133 177.300 -0.087 0.000 1.146 307 P CA 1.260 64.344 63.100 -0.027 0.000 0.813 307 P CB 0.389 32.076 31.700 -0.022 0.000 0.778 308 E N -1.831 118.283 120.200 -0.143 0.000 2.399 308 E HA 0.084 4.434 4.350 -0.000 0.000 0.205 308 E C 0.704 176.920 176.600 -0.640 0.000 0.906 308 E CA 0.045 56.192 56.400 -0.421 0.000 0.998 308 E CB 0.295 29.636 29.700 -0.599 0.000 1.002 308 E HN 0.145 nan 8.360 nan 0.000 0.501 309 F N -0.011 119.939 119.950 -0.000 0.000 2.698 309 F HA 0.269 4.796 4.527 -0.000 0.000 0.304 309 F C 1.795 177.641 175.800 0.077 0.000 1.108 309 F CA -0.249 57.782 58.000 0.052 0.000 1.263 309 F CB 0.668 39.701 39.000 0.055 0.000 1.013 309 F HN -0.066 nan 8.300 nan 0.000 0.532 310 S N 0.930 116.709 115.700 0.130 0.000 2.359 310 S HA -0.304 4.165 4.470 -0.000 0.000 0.222 310 S C 2.080 176.734 174.600 0.089 0.000 1.038 310 S CA 2.574 60.832 58.200 0.097 0.000 1.051 310 S CB -0.320 62.910 63.200 0.051 0.000 0.944 310 S HN 0.518 nan 8.310 nan 0.000 0.433 311 D N -1.045 119.401 120.400 0.077 0.000 2.123 311 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 311 D C 1.855 178.204 176.300 0.080 0.000 0.992 311 D CA 1.586 55.624 54.000 0.063 0.000 0.833 311 D CB -0.441 40.390 40.800 0.051 0.000 0.954 311 D HN 0.630 nan 8.370 nan 0.000 0.455 312 Y N 1.011 121.335 120.300 0.041 0.000 2.114 312 Y HA -0.173 4.377 4.550 -0.000 0.000 0.284 312 Y C 1.921 177.807 175.900 -0.024 0.000 1.143 312 Y CA 1.865 59.989 58.100 0.040 0.000 1.135 312 Y CB -0.540 38.008 38.460 0.147 0.000 0.980 312 Y HN -0.031 nan 8.280 nan 0.000 0.499 313 N N 0.470 119.124 118.700 -0.077 0.000 2.166 313 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 313 N C 1.876 177.219 175.510 -0.277 0.000 1.019 313 N CA 1.487 54.390 53.050 -0.244 0.000 0.856 313 N CB -0.353 38.124 38.487 -0.017 0.000 0.993 313 N HN 0.468 nan 8.380 nan 0.000 0.426 314 R N 0.002 120.424 120.500 -0.130 0.000 2.092 314 R HA 0.015 4.355 4.340 -0.000 0.000 0.231 314 R C 1.962 178.169 176.300 -0.155 0.000 1.119 314 R CA 1.248 57.294 56.100 -0.089 0.000 0.970 314 R CB -0.429 29.868 30.300 -0.006 0.000 0.864 314 R HN 0.189 nan 8.270 nan 0.000 0.440 315 T N 0.826 115.262 114.554 -0.197 0.000 2.708 315 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 315 T C 1.998 176.495 174.700 -0.338 0.000 1.037 315 T CA 1.350 63.330 62.100 -0.200 0.000 1.146 315 T CB -0.128 68.634 68.868 -0.178 0.000 0.865 315 T HN -0.004 nan 8.240 nan 0.000 0.435 316 V N 1.452 121.012 119.914 -0.591 0.000 2.358 316 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 316 V C 2.466 177.936 176.094 -1.040 0.000 1.047 316 V CA 1.587 63.361 62.300 -0.877 0.000 1.035 316 V CB -0.578 30.555 31.823 -1.151 0.000 0.658 316 V HN 0.491 nan 8.190 nan 0.000 0.452 317 M N -0.899 118.203 119.600 -0.830 0.000 2.229 317 M HA -0.133 4.346 4.480 -0.000 0.000 0.264 317 M C 2.424 178.607 176.300 -0.195 0.000 1.063 317 M CA 1.607 56.460 55.300 -0.744 0.000 1.114 317 M CB -0.395 31.788 32.600 -0.695 0.000 1.387 317 M HN 0.213 nan 8.290 nan 0.000 0.420 318 R N 0.094 120.556 120.500 -0.063 0.000 2.092 318 R HA -0.104 4.235 4.340 -0.000 0.000 0.231 318 R C 2.129 178.556 176.300 0.210 0.000 1.119 318 R CA 1.116 57.345 56.100 0.215 0.000 0.970 318 R CB -0.476 29.967 30.300 0.237 0.000 0.864 318 R HN 0.420 nan 8.270 nan 0.000 0.440 319 N N 0.547 119.261 118.700 0.024 0.000 2.058 319 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 319 N C 1.443 177.093 175.510 0.233 0.000 1.037 319 N CA 1.372 54.459 53.050 0.062 0.000 0.848 319 N CB -0.094 38.334 38.487 -0.098 0.000 1.021 319 N HN 0.230 nan 8.380 nan 0.000 0.422 320 W N 1.374 122.729 121.300 0.092 0.000 2.363 320 W HA -0.001 4.659 4.660 -0.000 0.000 0.296 320 W C 2.432 179.153 176.519 0.335 0.000 1.212 320 W CA 0.995 58.477 57.345 0.229 0.000 1.260 320 W CB -1.463 28.130 29.460 0.222 0.000 1.131 320 W HN 0.105 nan 8.180 nan 0.000 0.530 321 T N -0.306 114.542 114.554 0.489 0.000 2.746 321 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 321 T C 2.072 176.841 174.700 0.115 0.000 1.039 321 T CA 1.927 64.173 62.100 0.243 0.000 1.142 321 T CB -0.767 67.982 68.868 -0.198 0.000 0.866 321 T HN 0.260 nan 8.240 nan 0.000 0.444 322 G N 1.252 110.183 108.800 0.217 0.000 2.408 322 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 322 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 322 G C 1.477 176.460 174.900 0.140 0.000 1.150 322 G CA 0.867 46.136 45.100 0.282 0.000 0.776 322 G HN 0.462 nan 8.290 nan 0.000 0.542 323 K N -0.561 119.893 120.400 0.091 0.000 2.032 323 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 323 K C 2.021 178.419 176.600 -0.337 0.000 1.048 323 K CA 1.348 57.537 56.287 -0.164 0.000 0.927 323 K CB -0.281 32.080 32.500 -0.231 0.000 0.712 323 K HN 0.499 nan 8.250 nan 0.000 0.441 324 W N 0.393 121.748 121.300 0.091 0.000 3.197 324 W HA 0.091 4.751 4.660 -0.000 0.000 0.274 324 W C 1.572 178.100 176.519 0.015 0.000 1.297 324 W CA -0.629 56.738 57.345 0.037 0.000 1.662 324 W CB 0.117 29.593 29.460 0.027 0.000 1.106 324 W HN 0.143 nan 8.180 nan 0.000 0.663 325 L N 0.969 122.294 121.223 0.169 0.000 2.093 325 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 325 L C 2.262 179.170 176.870 0.063 0.000 1.085 325 L CA 2.080 56.961 54.840 0.068 0.000 0.755 325 L CB -0.856 41.252 42.059 0.082 0.000 0.904 325 L HN 0.067 nan 8.230 nan 0.000 0.435 326 E N -0.489 119.747 120.200 0.060 0.000 2.031 326 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 326 E C -0.524 176.097 176.600 0.036 0.000 0.994 326 E CA 1.525 57.946 56.400 0.034 0.000 0.800 326 E CB -0.750 28.953 29.700 0.004 0.000 0.752 326 E HN 0.367 nan 8.360 nan 0.000 0.447 327 P HA -0.089 nan 4.420 nan 0.000 0.218 327 P C 1.027 178.398 177.300 0.118 0.000 1.149 327 P CA 1.513 64.657 63.100 0.073 0.000 0.817 327 P CB 0.021 31.800 31.700 0.132 0.000 0.785 328 T N -0.741 113.916 114.554 0.171 0.000 2.821 328 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 328 T C 1.759 176.510 174.700 0.086 0.000 1.046 328 T CA 0.922 63.141 62.100 0.199 0.000 1.139 328 T CB -0.759 68.198 68.868 0.149 0.000 0.871 328 T HN 0.074 nan 8.240 nan 0.000 0.454 329 I N 1.313 121.906 120.570 0.038 0.000 2.226 329 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 329 I C 2.894 179.031 176.117 0.033 0.000 1.100 329 I CA 0.993 62.300 61.300 0.013 0.000 1.374 329 I CB -0.421 37.582 38.000 0.005 0.000 1.057 329 I HN 0.193 nan 8.210 nan 0.000 0.413 330 A N 0.760 123.601 122.820 0.035 0.000 1.902 330 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 330 A C 2.546 180.154 177.584 0.040 0.000 1.181 330 A CA 1.892 53.947 52.037 0.029 0.000 0.623 330 A CB -0.816 18.192 19.000 0.014 0.000 0.818 330 A HN 0.437 nan 8.150 nan 0.000 0.443 331 A N -0.290 122.546 122.820 0.027 0.000 1.877 331 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 331 A C 2.189 179.879 177.584 0.176 0.000 1.186 331 A CA 1.583 53.588 52.037 -0.053 0.000 0.620 331 A CB -0.645 18.168 19.000 -0.311 0.000 0.822 331 A HN 0.472 nan 8.150 nan 0.000 0.443 332 L N -1.056 120.324 121.223 0.261 0.000 2.083 332 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 332 L C 2.811 179.794 176.870 0.188 0.000 1.083 332 L CA 1.600 56.614 54.840 0.290 0.000 0.752 332 L CB -0.437 41.651 42.059 0.049 0.000 0.899 332 L HN 0.483 nan 8.230 nan 0.000 0.433 333 R N 0.329 120.893 120.500 0.107 0.000 2.080 333 R HA -0.199 4.140 4.340 -0.000 0.000 0.236 333 R C 1.791 178.150 176.300 0.098 0.000 1.137 333 R CA 2.190 58.334 56.100 0.073 0.000 0.943 333 R CB -0.230 30.094 30.300 0.040 0.000 0.846 333 R HN 0.302 nan 8.270 nan 0.000 0.431 334 D N -0.053 120.413 120.400 0.110 0.000 2.117 334 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 334 D C 1.541 177.900 176.300 0.099 0.000 0.987 334 D CA 0.950 55.002 54.000 0.086 0.000 0.829 334 D CB -0.390 40.455 40.800 0.075 0.000 0.961 334 D HN 0.209 nan 8.370 nan 0.000 0.460 335 F N 0.998 120.986 119.950 0.063 0.000 2.269 335 F HA -0.161 4.366 4.527 -0.000 0.000 0.301 335 F C 2.053 177.840 175.800 -0.021 0.000 1.082 335 F CA 0.850 58.848 58.000 -0.003 0.000 1.360 335 F CB -0.070 39.041 39.000 0.186 0.000 1.041 335 F HN -0.153 nan 8.300 nan 0.000 0.512 336 M N -0.082 119.598 119.600 0.132 0.000 2.267 336 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 336 M C 2.505 178.860 176.300 0.093 0.000 1.063 336 M CA 1.271 56.709 55.300 0.231 0.000 1.090 336 M CB -2.193 30.519 32.600 0.186 0.000 1.392 336 M HN 0.271 nan 8.290 nan 0.000 0.422 337 G N 0.010 108.771 108.800 -0.064 0.000 2.470 337 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 337 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 337 G C 1.505 176.282 174.900 -0.204 0.000 1.121 337 G CA 0.380 45.427 45.100 -0.088 0.000 0.766 337 G HN 0.408 nan 8.290 nan 0.000 0.553 338 L N -0.302 120.612 121.223 -0.515 0.000 2.201 338 L HA 0.227 4.567 4.340 -0.000 0.000 0.212 338 L C 2.296 178.949 176.870 -0.362 0.000 1.105 338 L CA 1.102 55.523 54.840 -0.698 0.000 0.775 338 L CB -0.527 40.681 42.059 -1.417 0.000 0.913 338 L HN 0.247 nan 8.230 nan 0.000 0.440 339 F N -0.466 119.439 119.950 -0.075 0.000 2.269 339 F HA -0.143 4.383 4.527 -0.000 0.000 0.301 339 F C 2.420 178.258 175.800 0.063 0.000 1.082 339 F CA 0.956 59.003 58.000 0.077 0.000 1.360 339 F CB -0.676 38.377 39.000 0.089 0.000 1.041 339 F HN 0.186 nan 8.300 nan 0.000 0.512 340 A N -0.369 122.558 122.820 0.178 0.000 2.119 340 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 340 A C 2.113 179.774 177.584 0.128 0.000 1.153 340 A CA 0.972 53.087 52.037 0.130 0.000 0.692 340 A CB -0.312 18.737 19.000 0.082 0.000 0.799 340 A HN 0.124 nan 8.150 nan 0.000 0.458 341 K N -0.349 120.131 120.400 0.134 0.000 2.365 341 K HA 0.185 4.505 4.320 -0.000 0.000 0.197 341 K C 0.350 177.192 176.600 0.402 0.000 1.042 341 K CA 0.030 56.440 56.287 0.203 0.000 0.987 341 K CB -0.277 32.280 32.500 0.094 0.000 0.779 341 K HN 0.451 nan 8.250 nan 0.000 0.484 342 L N 2.457 123.878 121.223 0.330 0.000 2.467 342 L HA 0.080 4.420 4.340 -0.000 0.000 0.270 342 L C -2.012 174.985 176.870 0.211 0.000 1.205 342 L CA -1.773 53.192 54.840 0.208 0.000 0.828 342 L CB -0.285 41.828 42.059 0.091 0.000 1.101 342 L HN -0.146 nan 8.230 nan 0.000 0.479 343 P HA 0.063 nan 4.420 nan 0.000 0.268 343 P C -0.671 176.714 177.300 0.142 0.000 1.205 343 P CA -0.250 62.970 63.100 0.201 0.000 0.771 343 P CB 0.647 32.503 31.700 0.260 0.000 0.858 344 A N 3.076 125.960 122.820 0.106 0.000 2.587 344 A HA 0.360 4.680 4.320 -0.000 0.000 0.233 344 A C 1.600 179.209 177.584 0.041 0.000 1.049 344 A CA 0.841 52.920 52.037 0.070 0.000 0.754 344 A CB -1.281 17.752 19.000 0.055 0.000 0.977 344 A HN 0.920 nan 8.150 nan 0.000 0.509 345 G N 1.393 110.204 108.800 0.020 0.000 2.184 345 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 345 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 345 G C 0.938 175.807 174.900 -0.051 0.000 0.975 345 G CA 1.197 46.287 45.100 -0.017 0.000 0.642 345 G HN 1.117 nan 8.290 nan 0.000 0.536 346 T N -0.822 113.717 114.554 -0.025 0.000 2.737 346 T HA 0.244 4.594 4.350 -0.000 0.000 0.265 346 T C 1.210 175.853 174.700 -0.094 0.000 1.038 346 T CA 2.289 64.341 62.100 -0.081 0.000 1.144 346 T CB 0.011 68.907 68.868 0.046 0.000 0.866 346 T HN 0.850 nan 8.240 nan 0.000 0.434 347 T N 0.374 114.908 114.554 -0.033 0.000 2.711 347 T HA 0.505 4.855 4.350 -0.000 0.000 0.302 347 T C -2.335 172.338 174.700 -0.044 0.000 1.373 347 T CA -0.779 61.291 62.100 -0.050 0.000 1.000 347 T CB 1.828 70.675 68.868 -0.034 0.000 1.483 347 T HN 0.328 nan 8.240 nan 0.000 0.499 348 D N -0.165 120.189 120.400 -0.076 0.000 2.610 348 D HA 0.383 5.023 4.640 -0.000 0.000 0.271 348 D C 0.763 176.996 176.300 -0.113 0.000 1.174 348 D CA -0.797 53.160 54.000 -0.073 0.000 0.949 348 D CB 1.057 41.829 40.800 -0.047 0.000 1.430 348 D HN 0.555 nan 8.370 nan 0.000 0.467 349 K N -0.259 120.088 120.400 -0.089 0.000 2.074 349 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 349 K C 1.589 178.149 176.600 -0.067 0.000 1.048 349 K CA 1.850 58.081 56.287 -0.093 0.000 0.926 349 K CB 0.039 32.509 32.500 -0.050 0.000 0.713 349 K HN 0.559 nan 8.250 nan 0.000 0.444 350 E N 0.358 120.535 120.200 -0.039 0.000 2.077 350 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 350 E C 1.731 178.324 176.600 -0.011 0.000 0.989 350 E CA 1.290 57.684 56.400 -0.011 0.000 0.800 350 E CB 0.114 29.809 29.700 -0.009 0.000 0.746 350 E HN 0.373 nan 8.360 nan 0.000 0.452 351 E N 0.222 120.397 120.200 -0.041 0.000 2.077 351 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 351 E C 2.174 178.754 176.600 -0.034 0.000 0.989 351 E CA 0.897 57.273 56.400 -0.039 0.000 0.800 351 E CB -0.030 29.630 29.700 -0.066 0.000 0.746 351 E HN 0.341 nan 8.360 nan 0.000 0.452 352 I N 1.312 121.813 120.570 -0.115 0.000 2.127 352 I HA -0.232 3.938 4.170 -0.000 0.000 0.241 352 I C 2.431 178.557 176.117 0.015 0.000 1.075 352 I CA 1.497 62.710 61.300 -0.145 0.000 1.334 352 I CB -1.797 35.946 38.000 -0.429 0.000 1.040 352 I HN 0.084 nan 8.210 nan 0.000 0.405 353 T N 1.577 116.133 114.554 0.004 0.000 2.684 353 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 353 T C 2.083 176.903 174.700 0.200 0.000 1.036 353 T CA 1.791 63.933 62.100 0.071 0.000 1.148 353 T CB -0.489 68.447 68.868 0.113 0.000 0.863 353 T HN 0.463 nan 8.240 nan 0.000 0.436 354 A N 1.988 124.919 122.820 0.185 0.000 1.908 354 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 354 A C 2.614 180.326 177.584 0.212 0.000 1.181 354 A CA 2.459 54.620 52.037 0.208 0.000 0.627 354 A CB -1.030 18.032 19.000 0.103 0.000 0.818 354 A HN 0.635 nan 8.150 nan 0.000 0.445 355 S N -0.606 115.200 115.700 0.178 0.000 2.402 355 S HA -0.074 4.395 4.470 -0.000 0.000 0.229 355 S C 1.822 176.621 174.600 0.332 0.000 1.021 355 S CA 1.297 59.623 58.200 0.209 0.000 0.974 355 S CB -0.435 62.867 63.200 0.170 0.000 0.800 355 S HN 0.258 nan 8.310 nan 0.000 0.484 356 L N 0.436 121.843 121.223 0.308 0.000 2.017 356 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 356 L C 2.454 179.374 176.870 0.084 0.000 1.073 356 L CA 1.809 56.734 54.840 0.141 0.000 0.745 356 L CB -1.709 40.263 42.059 -0.145 0.000 0.894 356 L HN 0.366 nan 8.230 nan 0.000 0.432 357 Y N 0.012 120.390 120.300 0.129 0.000 2.274 357 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 357 Y C 2.805 178.787 175.900 0.137 0.000 1.145 357 Y CA 1.015 59.187 58.100 0.120 0.000 1.203 357 Y CB -0.112 38.401 38.460 0.089 0.000 0.984 357 Y HN 0.150 nan 8.280 nan 0.000 0.533 358 R N -0.710 119.960 120.500 0.284 0.000 2.081 358 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 358 R C 2.149 178.579 176.300 0.218 0.000 1.131 358 R CA 1.617 57.844 56.100 0.212 0.000 0.960 358 R CB -0.721 29.672 30.300 0.154 0.000 0.856 358 R HN 0.200 nan 8.270 nan 0.000 0.436 359 V N 0.518 120.567 119.914 0.225 0.000 2.307 359 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 359 V C 2.368 178.627 176.094 0.275 0.000 1.045 359 V CA 1.511 63.946 62.300 0.224 0.000 1.024 359 V CB -0.256 31.705 31.823 0.229 0.000 0.651 359 V HN 0.115 nan 8.190 nan 0.000 0.449 360 V N 0.148 120.215 119.914 0.255 0.000 2.343 360 V HA -0.237 3.882 4.120 -0.000 0.000 0.247 360 V C 2.272 178.619 176.094 0.422 0.000 1.051 360 V CA 2.148 64.652 62.300 0.340 0.000 1.036 360 V CB -0.689 31.271 31.823 0.230 0.000 0.654 360 V HN 0.544 nan 8.190 nan 0.000 0.451 361 D N -0.018 120.583 120.400 0.335 0.000 2.144 361 D HA -0.145 4.494 4.640 -0.000 0.000 0.199 361 D C 1.912 178.361 176.300 0.249 0.000 0.984 361 D CA 1.281 55.444 54.000 0.271 0.000 0.834 361 D CB -0.325 40.608 40.800 0.222 0.000 0.955 361 D HN 0.408 nan 8.370 nan 0.000 0.465 362 D N -0.428 120.137 120.400 0.275 0.000 2.117 362 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 362 D C 1.822 178.349 176.300 0.377 0.000 0.987 362 D CA 0.513 54.678 54.000 0.275 0.000 0.829 362 D CB -0.442 40.525 40.800 0.278 0.000 0.961 362 D HN 0.324 nan 8.370 nan 0.000 0.460 363 W N 1.572 123.044 121.300 0.286 0.000 2.358 363 W HA -0.055 4.604 4.660 -0.000 0.000 0.303 363 W C 1.990 178.720 176.519 0.351 0.000 1.208 363 W CA 0.968 58.546 57.345 0.388 0.000 1.274 363 W CB -0.444 29.148 29.460 0.220 0.000 1.138 363 W HN -0.126 nan 8.180 nan 0.000 0.515 364 I N 0.929 121.545 120.570 0.076 0.000 2.226 364 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 364 I C 2.718 178.763 176.117 -0.120 0.000 1.100 364 I CA 1.930 63.126 61.300 -0.174 0.000 1.374 364 I CB -1.233 36.793 38.000 0.043 0.000 1.057 364 I HN 0.253 nan 8.210 nan 0.000 0.413 365 E N 0.694 120.892 120.200 -0.002 0.000 2.046 365 E HA -0.243 4.107 4.350 -0.000 0.000 0.190 365 E C 1.735 178.281 176.600 -0.089 0.000 0.982 365 E CA 1.746 58.132 56.400 -0.023 0.000 0.800 365 E CB -0.618 29.100 29.700 0.030 0.000 0.756 365 E HN 0.470 nan 8.360 nan 0.000 0.449 366 D N -1.677 118.669 120.400 -0.089 0.000 2.277 366 D HA 0.063 4.703 4.640 -0.000 0.000 0.208 366 D C 0.982 176.949 176.300 -0.555 0.000 0.962 366 D CA 0.969 54.770 54.000 -0.331 0.000 0.865 366 D CB 0.144 40.675 40.800 -0.447 0.000 0.939 366 D HN 0.663 nan 8.370 nan 0.000 0.510 367 Y N -0.397 119.814 120.300 -0.148 0.000 3.116 367 Y HA 0.393 4.942 4.550 -0.000 0.000 0.220 367 Y C 2.201 177.867 175.900 -0.390 0.000 0.965 367 Y CA -0.011 57.982 58.100 -0.178 0.000 1.476 367 Y CB -0.771 37.676 38.460 -0.023 0.000 1.493 367 Y HN -0.144 nan 8.280 nan 0.000 0.423 368 A N 1.024 123.539 122.820 -0.508 0.000 1.884 368 A HA -0.277 4.042 4.320 -0.000 0.000 0.219 368 A C 2.319 179.810 177.584 -0.156 0.000 1.197 368 A CA 3.109 54.894 52.037 -0.420 0.000 0.637 368 A CB -1.373 17.162 19.000 -0.775 0.000 0.827 368 A HN 0.540 nan 8.150 nan 0.000 0.450 369 S N -0.523 115.062 115.700 -0.192 0.000 2.419 369 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 369 S C 1.811 176.315 174.600 -0.160 0.000 1.016 369 S CA 1.132 59.256 58.200 -0.126 0.000 0.974 369 S CB -0.447 62.687 63.200 -0.111 0.000 0.786 369 S HN 0.531 nan 8.310 nan 0.000 0.492 370 R N 1.765 122.077 120.500 -0.313 0.000 2.193 370 R HA 0.126 4.466 4.340 -0.000 0.000 0.229 370 R C 1.900 178.055 176.300 -0.241 0.000 1.110 370 R CA 1.217 57.056 56.100 -0.435 0.000 0.988 370 R CB -0.953 28.638 30.300 -1.182 0.000 0.871 370 R HN 0.854 nan 8.270 nan 0.000 0.458 371 I N -2.614 117.891 120.570 -0.108 0.000 3.947 371 I HA 0.251 4.421 4.170 -0.000 0.000 0.327 371 I C -0.990 175.166 176.117 0.064 0.000 1.519 371 I CA -0.293 61.030 61.300 0.039 0.000 1.122 371 I CB 0.424 38.517 38.000 0.154 0.000 1.146 371 I HN -0.221 nan 8.210 nan 0.000 0.442 372 D N 1.536 121.953 120.400 0.029 0.000 2.870 372 D HA -0.272 4.368 4.640 -0.000 0.000 0.228 372 D C -0.219 176.123 176.300 0.070 0.000 1.147 372 D CA 0.858 54.876 54.000 0.029 0.000 0.757 372 D CB -1.593 39.215 40.800 0.013 0.000 1.091 372 D HN 0.532 nan 8.370 nan 0.000 0.429 373 F N 1.633 121.573 119.950 -0.016 0.000 2.472 373 F HA 0.181 4.708 4.527 -0.000 0.000 0.364 373 F C 0.820 176.626 175.800 0.011 0.000 1.090 373 F CA -0.423 57.592 58.000 0.025 0.000 1.188 373 F CB 0.638 39.675 39.000 0.063 0.000 1.105 373 F HN -0.336 nan 8.300 nan 0.000 0.536 374 K N 6.859 126.944 120.400 -0.526 0.000 2.155 374 K HA 0.318 4.637 4.320 -0.000 0.000 0.240 374 K C -0.148 176.255 176.600 -0.329 0.000 1.193 374 K CA -0.080 56.013 56.287 -0.324 0.000 1.104 374 K CB -0.059 32.293 32.500 -0.246 0.000 1.558 374 K HN 0.612 nan 8.250 nan 0.000 0.313 375 A N 1.949 124.753 122.820 -0.027 0.000 2.354 375 A HA 0.131 4.451 4.320 -0.000 0.000 0.269 375 A C -0.090 177.601 177.584 0.179 0.000 1.109 375 A CA -0.433 51.754 52.037 0.249 0.000 0.800 375 A CB 0.340 19.677 19.000 0.562 0.000 1.045 375 A HN 0.490 nan 8.150 nan 0.000 0.489 376 D N 2.175 122.691 120.400 0.194 0.000 2.473 376 D HA 0.159 4.799 4.640 -0.000 0.000 0.226 376 D C 1.437 177.860 176.300 0.206 0.000 1.089 376 D CA -0.458 53.635 54.000 0.155 0.000 0.883 376 D CB 0.642 41.506 40.800 0.107 0.000 1.029 376 D HN 0.660 nan 8.370 nan 0.000 0.517 377 R N 3.100 123.743 120.500 0.239 0.000 2.103 377 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 377 R C 1.032 177.503 176.300 0.286 0.000 1.142 377 R CA 1.778 58.054 56.100 0.295 0.000 0.960 377 R CB -0.463 30.059 30.300 0.369 0.000 0.858 377 R HN 0.318 nan 8.270 nan 0.000 0.439 378 D N 0.532 121.115 120.400 0.305 0.000 2.183 378 D HA -0.181 4.459 4.640 -0.000 0.000 0.203 378 D C 1.791 178.172 176.300 0.136 0.000 0.969 378 D CA 0.848 55.021 54.000 0.289 0.000 0.842 378 D CB -0.313 40.641 40.800 0.257 0.000 0.957 378 D HN 0.478 nan 8.370 nan 0.000 0.484 379 Q N 0.314 120.185 119.800 0.118 0.000 2.119 379 Q HA -0.035 4.305 4.340 -0.000 0.000 0.201 379 Q C 2.595 178.631 176.000 0.060 0.000 0.972 379 Q CA 0.793 56.645 55.803 0.082 0.000 0.847 379 Q CB 0.057 28.847 28.738 0.086 0.000 0.903 379 Q HN 0.378 nan 8.270 nan 0.000 0.433 380 I N -0.272 120.340 120.570 0.071 0.000 2.163 380 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 380 I C 2.203 178.287 176.117 -0.054 0.000 1.081 380 I CA 0.843 62.163 61.300 0.033 0.000 1.353 380 I CB -0.272 37.773 38.000 0.074 0.000 1.054 380 I HN 0.031 nan 8.210 nan 0.000 0.407 381 V N 0.992 120.826 119.914 -0.134 0.000 2.287 381 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 381 V C 2.423 178.434 176.094 -0.139 0.000 1.053 381 V CA 1.880 64.021 62.300 -0.265 0.000 1.027 381 V CB -0.715 30.704 31.823 -0.672 0.000 0.646 381 V HN 0.386 nan 8.190 nan 0.000 0.447 382 K N 0.134 120.500 120.400 -0.057 0.000 2.097 382 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 382 K C 2.290 178.882 176.600 -0.015 0.000 1.049 382 K CA 1.461 57.740 56.287 -0.014 0.000 0.933 382 K CB -0.410 32.105 32.500 0.024 0.000 0.717 382 K HN 0.493 nan 8.250 nan 0.000 0.442 383 A N 0.952 123.765 122.820 -0.012 0.000 1.902 383 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 383 A C 2.355 179.928 177.584 -0.018 0.000 1.181 383 A CA 1.344 53.378 52.037 -0.005 0.000 0.623 383 A CB -0.533 18.471 19.000 0.006 0.000 0.818 383 A HN 0.069 nan 8.150 nan 0.000 0.443 384 V N 0.123 120.009 119.914 -0.045 0.000 2.307 384 V HA -0.211 3.908 4.120 -0.000 0.000 0.245 384 V C 2.461 178.530 176.094 -0.042 0.000 1.045 384 V CA 1.718 63.984 62.300 -0.056 0.000 1.024 384 V CB -0.754 30.996 31.823 -0.122 0.000 0.651 384 V HN 0.571 nan 8.190 nan 0.000 0.449 385 L N 0.413 121.604 121.223 -0.054 0.000 2.349 385 L HA -0.179 4.160 4.340 -0.000 0.000 0.220 385 L C 2.579 179.444 176.870 -0.008 0.000 1.130 385 L CA 1.171 55.990 54.840 -0.035 0.000 0.791 385 L CB -0.741 41.295 42.059 -0.038 0.000 0.918 385 L HN 0.388 nan 8.230 nan 0.000 0.444 386 A N 0.208 123.026 122.820 -0.003 0.000 2.070 386 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 386 A C 2.279 179.872 177.584 0.014 0.000 1.159 386 A CA 1.465 53.506 52.037 0.007 0.000 0.656 386 A CB -0.792 18.212 19.000 0.007 0.000 0.800 386 A HN 0.451 nan 8.150 nan 0.000 0.453 387 G N -0.949 107.863 108.800 0.020 0.000 2.813 387 G HA2 0.251 4.211 3.960 -0.000 0.000 0.209 387 G HA3 0.251 4.211 3.960 -0.000 0.000 0.209 387 G C 0.550 175.478 174.900 0.046 0.000 1.150 387 G CA -0.279 44.842 45.100 0.034 0.000 0.785 387 G HN 0.415 nan 8.290 nan 0.000 0.535 388 L N 1.137 122.386 121.223 0.043 0.000 2.455 388 L HA 0.213 4.553 4.340 -0.000 0.000 0.272 388 L C 0.556 177.452 176.870 0.043 0.000 1.174 388 L CA 0.103 54.976 54.840 0.056 0.000 0.869 388 L CB 0.874 42.948 42.059 0.025 0.000 1.130 388 L HN 0.105 nan 8.230 nan 0.000 0.474 389 K N 0.000 120.432 120.400 0.054 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.311 56.287 0.041 0.000 0.838 389 K CB 0.000 32.522 32.500 0.037 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543